2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride

C18H39ClN6O — CID 123840656

IUPAC2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride
SMILESCl.[H]/N=C(\C)CCCCCC(C)(N=C(N)N)C(=O)NCNC(C)(CC)CC
InChIInChI=1S/C18H38N6O.ClH/c1-6-17(4,7-2)23-13-22-15(25)18(5,24-16(20)21)12-10-8-9-11-14(3)19;/h19,23H,6-13H2,1-5H3,(H,22,25)(H4,20,21,24);1H/b19-14+;
InChIKeyDDPHDSZYDDGGHD-UGAWPWHASA-N
MW391.00 g/mol
LogP2.67
Rot. Bonds13

About 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride

2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride (PubChem CID 123840656) has the molecular formula C18H39ClN6O and a molecular weight of 391.00 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride
PubChem CID123840656
Molecular FormulaC18H39ClN6O
Molecular Weight391.00 g/mol
Exact Mass390.29
IUPAC Name2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride
SMILESCl.[H]/N=C(\C)CCCCCC(C)(N=C(N)N)C(=O)NCNC(C)(CC)CC
InChIInChI=1S/C18H38N6O.ClH/c1-6-17(4,7-2)23-13-22-15(25)18(5,24-16(20)21)12-10-8-9-11-14(3)19;/h19,23H,6-13H2,1-5H3,(H,22,25)(H4,20,21,24);1H/b19-14+;
InChIKeyDDPHDSZYDDGGHD-UGAWPWHASA-N
XLogP2.67
TPSA129.38 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.00
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide
CID 58264356
2-[[2-(Diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium
CID 58264357
[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium
CID 58264359
6-amino-2-(1-aminoethylideneamino)-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]hexanamide
CID 58264360
2-[[2-(Diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;hydrochloride
CID 123237936
[[6-Amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
CID 123286650
[(2,8-Diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;hydrochloride
CID 123529732
[[6-amino-2-(1-aminoethylideneamino)-2-methylhexanoyl]amino]methyl-(3-methylpentan-3-yl)azanium;2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;[(2,8-diamino-2-methylnonanoyl)amino]methyl-(3-methylpentan-3-yl)azanium;dichloride;tetrahydrochloride
CID 160420948
2-[[2-(Diaminomethylideneamino)-8-imino-2-methylnonanoyl]amino]ethyl-diethyl-methylazanium;dihydrochloride
CID 161825518

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride?
The IUPAC name of 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride (CID 123840656) is 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride.
What is the SMILES notation for 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride?
The canonical SMILES for 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride is Cl.[H]/N=C(\C)CCCCCC(C)(N=C(N)N)C(=O)NCNC(C)(CC)CC.
What is the InChIKey of 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride?
The InChIKey is DDPHDSZYDDGGHD-UGAWPWHASA-N. The full InChI is InChI=1S/C18H38N6O.ClH/c1-6-17(4,7-2)23-13-22-15(25)18(5,24-16(20)21)12-10-8-9-11-14(3)19;/h19,23H,6-13H2,1-5H3,(H,22,25)(H4,20,21,24);1H/b19-14+;.
What are the key properties of 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride?
2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride has a molecular weight of 391.00 g/mol, XLogP of 2.67, 13 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-8-imino-2-methyl-N-[(3-methylpentan-3-ylamino)methyl]nonanamide;hydrochloride is sourced from PubChem (CID 123840656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).