1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea

C36H53N8OS+ — CID 166631928

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C36H52N8OS/c1-27-25-31(16-11-10-15-30-18-20-32(21-19-30)43(4)5)26-28(2)44(27)24-13-9-7-6-8-12-22-40-36(45)42-34(37)39-23-14-17-33-29(3)41-35(38)46-33/h10-11,15-16,18-21,25-26H,6-9,12-14,17,22-24H2,1-5H3,(H5-,37,38,39,40,41,42,45)/p+1
InChIKeyUFVWKCMLJZPNQW-UHFFFAOYSA-O
MW645.94 g/mol
LogP6.32
Rot. Bonds17

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea (PubChem CID 166631928) has the molecular formula C36H53N8OS+ and a molecular weight of 645.94 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea
PubChem CID166631928
Molecular FormulaC36H53N8OS+
Molecular Weight645.94 g/mol
Exact Mass645.41
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C
InChIInChI=1S/C36H52N8OS/c1-27-25-31(16-11-10-15-30-18-20-32(21-19-30)43(4)5)26-28(2)44(27)24-13-9-7-6-8-12-22-40-36(45)42-34(37)39-23-14-17-33-29(3)41-35(38)46-33/h10-11,15-16,18-21,25-26H,6-9,12-14,17,22-24H2,1-5H3,(H5-,37,38,39,40,41,42,45)/p+1
InChIKeyUFVWKCMLJZPNQW-UHFFFAOYSA-O
XLogP6.32
TPSA125.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.94
LogP ≤ 56.32
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-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea (CID 166631928) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NCCCCCCCC[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-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea?
The InChIKey is UFVWKCMLJZPNQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H52N8OS/c1-27-25-31(16-11-10-15-30-18-20-32(21-19-30)43(4)5)26-28(2)44(27)24-13-9-7-6-8-12-22-40-36(45)42-34(37)39-23-14-17-33-29(3)41-35(38)46-33/h10-11,15-16,18-21,25-26H,6-9,12-14,17,22-24H2,1-5H3,(H5-,37,38,39,40,41,42,45)/p+1.
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea has a molecular weight of 645.94 g/mol, XLogP of 6.32, 17 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-[8-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]octyl]urea is sourced from PubChem (CID 166631928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).