ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine

C59H96N6O6S2 — CID 143630648

IUPACethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine
SMILESC=C(N/C(=C\N)c1ccc(-c2ccc(-c3cnc(CCCCC)[nH]3)cc2)cc1)[C@@H](C)CCCC.C=O.CC.CC.CC.CN[C@@H](CC=O)Cc1ccsc1.CN[C@@H](CC=O)Cc1ccsc1.COC.COC=O
InChIInChI=1S/C30H40N4.2C9H13NOS.C2H4O2.C2H6O.3C2H6.CH2O/c1-5-7-9-11-30-32-21-29(34-30)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28(20-31)33-23(4)22(3)10-8-6-2;2*1-10-9(2-4-11)6-8-3-5-12-7-8;1-4-2-3;1-3-2;4*1-2/h12-22,33H,4-11,31H2,1-3H3,(H,32,34);2*3-5,7,9-10H,2,6H2,1H3;2H,1H3;1-2H3;3*1-2H3;1H2/b28-20-;;;;;;;;/t22-;2*9-;;;;;;/m000....../s1
InChIKeyXPPQTIOPWOQWGA-PATKGXKSSA-N
MW1049.59 g/mol
LogP13.54
Rot. Bonds24

About ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine

ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine (PubChem CID 143630648) has the molecular formula C59H96N6O6S2 and a molecular weight of 1049.59 g/mol. Its IUPAC name is ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine.

Molecular Properties

Compound Nameethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine
PubChem CID143630648
Molecular FormulaC59H96N6O6S2
Molecular Weight1049.59 g/mol
Exact Mass1048.68
IUPAC Nameethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine
SMILESC=C(N/C(=C\N)c1ccc(-c2ccc(-c3cnc(CCCCC)[nH]3)cc2)cc1)[C@@H](C)CCCC.C=O.CC.CC.CC.CN[C@@H](CC=O)Cc1ccsc1.CN[C@@H](CC=O)Cc1ccsc1.COC.COC=O
InChIInChI=1S/C30H40N4.2C9H13NOS.C2H4O2.C2H6O.3C2H6.CH2O/c1-5-7-9-11-30-32-21-29(34-30)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28(20-31)33-23(4)22(3)10-8-6-2;2*1-10-9(2-4-11)6-8-3-5-12-7-8;1-4-2-3;1-3-2;4*1-2/h12-22,33H,4-11,31H2,1-3H3,(H,32,34);2*3-5,7,9-10H,2,6H2,1H3;2H,1H3;1-2H3;3*1-2H3;1H2/b28-20-;;;;;;;;/t22-;2*9-;;;;;;/m000....../s1
InChIKeyXPPQTIOPWOQWGA-PATKGXKSSA-N
XLogP13.54
TPSA177.53 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.59
LogP ≤ 513.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine with MolForge

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Related Compounds

(Z)-1-[4-[4-[2-[(2S)-hexan-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-N-[(3S)-3-methylhept-1-en-2-yl]ethene-1,2-diamine
CID 143630064
acetylene;2-N-[(Z)-2-amino-1-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]ethenyl]-1-N-methyl-1-N-propylprop-2-ene-1,2-diamine;3-(1-benzylimidazol-4-yl)propanal;ethane;formaldehyde;methanamine;methoxymethane;3-methylbutanal;methyl carbamate
CID 143630407
(3S)-N-[5-[[(Z)-2-amino-1-[4-[4-[(Z)-2-amino-1-[6-(methylamino)hex-1-en-2-ylamino]ethenyl]phenyl]phenyl]ethenyl]amino]hex-5-enyl]-3-formamido-4-thiophen-2-ylbutanamide;ethene;methoxymethane;(3S)-3-(methylamino)-4-thiophen-2-ylbutanal;methyl formate
CID 143630277
N-(2,2-difluoropropyl)-2,3-dimethyl-N-[[5-[4-[4-[2-[[methyl(propyl)amino]methyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]methyl]butanamide;methanamine;3-methylbutanal;N-methylformamide;methyl formate
CID 143630030
butyl N-[2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 16725892
1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]propan-2-amine
CID 60842314
diethyl-[4-(2-heptadecyl-1H-imidazol-5-yl)phenoxy]alumane
CID 87933315
N'-[3-(2-hexyl-1H-imidazol-5-yl)phenyl]thiophene-2-carboximidamide
CID 10089383
2-heptyl-5-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]-1H-imidazole
CID 130373680
2-(methylamino)-3-thiophen-3-ylpropane-1-sulfonic acid
CID 87095543
3-(2-butyl-1H-imidazol-5-yl)aniline
CID 173009112
methyl 3-(5-phenyl-1H-imidazol-2-yl)propanoate
CID 116880424

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine?
The IUPAC name of ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine (CID 143630648) is ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine.
What is the SMILES notation for ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine?
The canonical SMILES for ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine is C=C(N/C(=C\N)c1ccc(-c2ccc(-c3cnc(CCCCC)[nH]3)cc2)cc1)[C@@H](C)CCCC.C=O.CC.CC.CC.CN[C@@H](CC=O)Cc1ccsc1.CN[C@@H](CC=O)Cc1ccsc1.COC.COC=O.
What is the InChIKey of ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine?
The InChIKey is XPPQTIOPWOQWGA-PATKGXKSSA-N. The full InChI is InChI=1S/C30H40N4.2C9H13NOS.C2H4O2.C2H6O.3C2H6.CH2O/c1-5-7-9-11-30-32-21-29(34-30)27-18-14-25(15-19-27)24-12-16-26(17-13-24)28(20-31)33-23(4)22(3)10-8-6-2;2*1-10-9(2-4-11)6-8-3-5-12-7-8;1-4-2-3;1-3-2;4*1-2/h12-22,33H,4-11,31H2,1-3H3,(H,32,34);2*3-5,7,9-10H,2,6H2,1H3;2H,1H3;1-2H3;3*1-2H3;1H2/b28-20-;;;;;;;;/t22-;2*9-;;;;;;/m000....../s1.
What are the key properties of ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine?
ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine has a molecular weight of 1049.59 g/mol, XLogP of 13.54, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;methoxymethane;bis((3R)-3-(methylamino)-4-thiophen-3-ylbutanal);methyl formate;(Z)-N-[(3S)-3-methylhept-1-en-2-yl]-1-[4-[4-(2-pentyl-1H-imidazol-5-yl)phenyl]phenyl]ethene-1,2-diamine is sourced from PubChem (CID 143630648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).