diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane

C106H209N9O5+4 — CID 162090568

IUPACdiaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane
SMILESC.C.C.CC(C)(C)CC(=O)[O-].CC(C)(C)CC1=C[NH+]=C[NH2+]1.CC(C)(C)CC1=C[NH+]=C[NH2+]1.CC(C)(C)CCC(=O)[O-].CC(C)(C)CCCC[NH3+].CC(C)(C)CCC[NH+]=C(N)N.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccccc1.CC(C)C(C)(C)C.CC(C)CC(C)(C)C.CCC(C)C(C)(C)C
InChIInChI=1S/C13H17N.C11H16O.C11H16.C8H19N3.2C8H14N2.C8H19N.2C8H18.C7H14O2.C7H16.C6H12O2.3CH4/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)5-4-6-11-7(9)10;2*1-8(2,3)4-7-5-9-6-10-7;1-8(2,3)6-4-5-7-9;1-7(2)6-8(3,4)5;1-6-7(2)8(3,4)5;1-7(2,3)5-4-6(8)9;1-6(2)7(3,4)5;1-6(2,3)4-5(7)8;;;/h4-7,9,14H,8H2,1-3H3;4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;4-6H2,1-3H3,(H4,9,10,11);2*5-6H,4H2,1-3H3,(H,9,10);4-7,9H2,1-3H3;2*7H,6H2,1-5H3;4-5H2,1-3H3,(H,8,9);6H,1-5H3;4H2,1-3H3,(H,7,8);3*1H4/p+4
InChIKeyZDNYWCWAWUNKAR-UHFFFAOYSA-R
MW1689.90 g/mol
LogP20.01
Rot. Bonds16

About diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane

diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane (PubChem CID 162090568) has the molecular formula C106H209N9O5+4 and a molecular weight of 1689.90 g/mol. Its IUPAC name is diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane.

Molecular Properties

Compound Namediaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane
PubChem CID162090568
Molecular FormulaC106H209N9O5+4
Molecular Weight1689.90 g/mol
Exact Mass1688.64
IUPAC Namediaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane
SMILESC.C.C.CC(C)(C)CC(=O)[O-].CC(C)(C)CC1=C[NH+]=C[NH2+]1.CC(C)(C)CC1=C[NH+]=C[NH2+]1.CC(C)(C)CCC(=O)[O-].CC(C)(C)CCCC[NH3+].CC(C)(C)CCC[NH+]=C(N)N.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccccc1.CC(C)C(C)(C)C.CC(C)CC(C)(C)C.CCC(C)C(C)(C)C
InChIInChI=1S/C13H17N.C11H16O.C11H16.C8H19N3.2C8H14N2.C8H19N.2C8H18.C7H14O2.C7H16.C6H12O2.3CH4/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)5-4-6-11-7(9)10;2*1-8(2,3)4-7-5-9-6-10-7;1-8(2,3)6-4-5-7-9;1-7(2)6-8(3,4)5;1-6-7(2)8(3,4)5;1-7(2,3)5-4-6(8)9;1-6(2)7(3,4)5;1-6(2,3)4-5(7)8;;;/h4-7,9,14H,8H2,1-3H3;4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;4-6H2,1-3H3,(H4,9,10,11);2*5-6H,4H2,1-3H3,(H,9,10);4-7,9H2,1-3H3;2*7H,6H2,1-5H3;4-5H2,1-3H3,(H,8,9);6H,1-5H3;4H2,1-3H3,(H,7,8);3*1H4/p+4
InChIKeyZDNYWCWAWUNKAR-UHFFFAOYSA-R
XLogP20.01
TPSA271.09 Ų
H-Bond Donors10
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001689.90
LogP ≤ 520.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethylhexane;2,5-dimethylhexane;N-(5,5-dimethylhexyl)acetamide;2,2-dimethylpentane;2,2-dimethylpropane;2,2-dimethylpropan-1-ol;2,2-dimethylpropylbenzene;4-(2,2-dimethylpropyl)phenol;2,2,3-trimethylbutane;2,2,4-trimethylpentane
CID 159101923
(2S)-2-hydroxy-4-(4-hydroxyphenyl)-2-(1H-indol-3-ylmethyl)-3-oxobutanoic acid
CID 135070182
3-tert-butyl-1H-indole;4-(2,2-dimethylpropyl)phenol
CID 157173619
sodium;2-amino-3-(1H-indol-3-yl)propanoic acid;decanoate
CID 175435679
2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoic acid
CID 19946408
[(2R)-6-azaniumyl-1-(3,3-dimethylbutylamino)-1-oxohexan-2-yl]azanium;[(2R)-6-azaniumyl-1-(5,5-dimethylhexylamino)-1-oxohexan-2-yl]azanium;3,3-dimethylbutylazanium;2,2-dimethylheptane;5,5-dimethylhexan-1-ol;N-(5,5-dimethylhexyl)acridine-9-carboxamide;5,5-dimethylhexylazanium;7,7-dimethyloctylazanium;ethane;bis(2-methylbutane);3-methylbutanoate;1-methyl-4-(2-methylpropyl)benzene;4-methylpentanoate;decakis(2-methylpropane);2-methylpropylbenzene;5-(2-methylpropyl)-1H-imidazol-3-ium;3-(2-methylpropyl)-1H-indole;propan-2-ylazanium;4-propan-2-yl-3H-pyrrol-1-ium
CID 159615593
2-amino-2-(1H-indol-3-ylmethyl)octanoic acid;dihydrochloride
CID 174428555
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
CID 160637775
1-(1H-indol-3-yl)butan-2-ylazanium acetate
CID 26411
(3S,6S,9S,12S,15S,18S,21S,24S)-3,6,9-tris(4-aminobutyl)-21-benzyl-12-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-15-(1H-indol-3-ylmethyl)-24-(2-methylpropyl)-1,4,7,10,13,16,19,22-octazacyclotetracosane-2,5,8,11,14,17,20,23-octone
CID 10463864
4-oxo-4-[(3R,6S,9S,12S,18S,21S,24S,27S,33S,36S,39S)-21,36,39-tribenzyl-33-butyl-9,18-bis[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-16,22,24,27,31,34,37-heptamethyl-6-(2-methylpropyl)-5,8,11,14,17,20,23,26,29,32,35,38,41-tridecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37,40-tridecazacyclodotetracont-3-yl]butanamide
CID 160740994
copper;(2S)-2-amino-3-(1H-indol-3-yl)propanoate;(2S)-2-amino-3-phenylpropanoate
CID 10252147

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane?
The IUPAC name of diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane (CID 162090568) is diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane.
What is the SMILES notation for diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane?
The canonical SMILES for diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane is C.C.C.CC(C)(C)CC(=O)[O-].CC(C)(C)CC1=C[NH+]=C[NH2+]1.CC(C)(C)CC1=C[NH+]=C[NH2+]1.CC(C)(C)CCC(=O)[O-].CC(C)(C)CCCC[NH3+].CC(C)(C)CCC[NH+]=C(N)N.CC(C)(C)Cc1c[nH]c2ccccc12.CC(C)(C)Cc1ccc(O)cc1.CC(C)(C)Cc1ccccc1.CC(C)C(C)(C)C.CC(C)CC(C)(C)C.CCC(C)C(C)(C)C.
What is the InChIKey of diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane?
The InChIKey is ZDNYWCWAWUNKAR-UHFFFAOYSA-R. The full InChI is InChI=1S/C13H17N.C11H16O.C11H16.C8H19N3.2C8H14N2.C8H19N.2C8H18.C7H14O2.C7H16.C6H12O2.3CH4/c1-13(2,3)8-10-9-14-12-7-5-4-6-11(10)12;1-11(2,3)8-9-4-6-10(12)7-5-9;1-11(2,3)9-10-7-5-4-6-8-10;1-8(2,3)5-4-6-11-7(9)10;2*1-8(2,3)4-7-5-9-6-10-7;1-8(2,3)6-4-5-7-9;1-7(2)6-8(3,4)5;1-6-7(2)8(3,4)5;1-7(2,3)5-4-6(8)9;1-6(2)7(3,4)5;1-6(2,3)4-5(7)8;;;/h4-7,9,14H,8H2,1-3H3;4-7,12H,8H2,1-3H3;4-8H,9H2,1-3H3;4-6H2,1-3H3,(H4,9,10,11);2*5-6H,4H2,1-3H3,(H,9,10);4-7,9H2,1-3H3;2*7H,6H2,1-5H3;4-5H2,1-3H3,(H,8,9);6H,1-5H3;4H2,1-3H3,(H,7,8);3*1H4/p+4.
What are the key properties of diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane?
diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane has a molecular weight of 1689.90 g/mol, XLogP of 20.01, 16 rotatable bonds, 10 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene(4,4-dimethylpentyl)azanium;3,3-dimethylbutanoate;5,5-dimethylhexylazanium;4,4-dimethylpentanoate;2,2-dimethylpropylbenzene;bis(5-(2,2-dimethylpropyl)-1H-imidazole-1,3-diium);3-(2,2-dimethylpropyl)-1H-indole;4-(2,2-dimethylpropyl)phenol;methane;2,2,3-trimethylbutane;2,2,3-trimethylpentane;2,2,4-trimethylpentane is sourced from PubChem (CID 162090568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).