1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea

C38H57N8OS+ — CID 166635730

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C38H56N8OS/c1-29-27-33(18-13-12-17-32-20-22-34(23-21-32)45(4)5)28-30(2)46(29)26-15-11-9-7-6-8-10-14-24-42-38(47)44-36(39)41-25-16-19-35-31(3)43-37(40)48-35/h12-13,17-18,20-23,27-28H,6-11,14-16,19,24-26H2,1-5H3,(H5-,39,40,41,42,43,44,47)/p+1
InChIKeyHJGFOCHMELDHHX-UHFFFAOYSA-O
MW674.00 g/mol
LogP7.10
Rot. Bonds19

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea (PubChem CID 166635730) has the molecular formula C38H57N8OS+ and a molecular weight of 674.00 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea
PubChem CID166635730
Molecular FormulaC38H57N8OS+
Molecular Weight674.00 g/mol
Exact Mass673.44
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C38H56N8OS/c1-29-27-33(18-13-12-17-32-20-22-34(23-21-32)45(4)5)28-30(2)46(29)26-15-11-9-7-6-8-10-14-24-42-38(47)44-36(39)41-25-16-19-35-31(3)43-37(40)48-35/h12-13,17-18,20-23,27-28H,6-11,14-16,19,24-26H2,1-5H3,(H5-,39,40,41,42,43,44,47)/p+1
InChIKeyHJGFOCHMELDHHX-UHFFFAOYSA-O
XLogP7.10
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.00
LogP ≤ 57.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea (CID 166635730) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea?
The InChIKey is HJGFOCHMELDHHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H56N8OS/c1-29-27-33(18-13-12-17-32-20-22-34(23-21-32)45(4)5)28-30(2)46(29)26-15-11-9-7-6-8-10-14-24-42-38(47)44-36(39)41-25-16-19-35-31(3)43-37(40)48-35/h12-13,17-18,20-23,27-28H,6-11,14-16,19,24-26H2,1-5H3,(H5-,39,40,41,42,43,44,47)/p+1.
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea has a molecular weight of 674.00 g/mol, XLogP of 7.10, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[10-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]decyl]urea is sourced from PubChem (CID 166635730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).