N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide

C35H58N4O10 — CID 72659142

IUPACN-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide
SMILESCCC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1
InChIInChI=1S/C35H58N4O10/c1-2-24(40)19-25(41)9-5-13-29(45)22-32(48)23-30(46)14-7-12-27(43)20-26(42)10-6-11-28(44)21-31(47)15-8-18-38-35(36)39-34(49)33-16-3-4-17-37-33/h3-7,9-10,14,16-17,24-32,40-48H,2,8,11-13,15,18-23H2,1H3,(H3,36,38,39,49)
InChIKeyYGADGWICZQJUGL-UHFFFAOYSA-N
MW694.87 g/mol
LogP0.35
Rot. Bonds25

About N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide

N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide (PubChem CID 72659142) has the molecular formula C35H58N4O10 and a molecular weight of 694.87 g/mol. Its IUPAC name is N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide
PubChem CID72659142
Molecular FormulaC35H58N4O10
Molecular Weight694.87 g/mol
Exact Mass694.42
IUPAC NameN-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide
SMILESCCC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1
InChIInChI=1S/C35H58N4O10/c1-2-24(40)19-25(41)9-5-13-29(45)22-32(48)23-30(46)14-7-12-27(43)20-26(42)10-6-11-28(44)21-31(47)15-8-18-38-35(36)39-34(49)33-16-3-4-17-37-33/h3-7,9-10,14,16-17,24-32,40-48H,2,8,11-13,15,18-23H2,1H3,(H3,36,38,39,49)
InChIKeyYGADGWICZQJUGL-UHFFFAOYSA-N
XLogP0.35
TPSA262.44 Ų
H-Bond Donors11
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.87
LogP ≤ 50.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide?
The IUPAC name of N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide (CID 72659142) is N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide?
The canonical SMILES for N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide is CCC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCC/N=C(\N)NC(=O)c1ccccn1.
What is the InChIKey of N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide?
The InChIKey is YGADGWICZQJUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N4O10/c1-2-24(40)19-25(41)9-5-13-29(45)22-32(48)23-30(46)14-7-12-27(43)20-26(42)10-6-11-28(44)21-31(47)15-8-18-38-35(36)39-34(49)33-16-3-4-17-37-33/h3-7,9-10,14,16-17,24-32,40-48H,2,8,11-13,15,18-23H2,1H3,(H3,36,38,39,49).
What are the key properties of N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide?
N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide has a molecular weight of 694.87 g/mol, XLogP of 0.35, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)carbamimidoyl]pyridine-2-carboxamide is sourced from PubChem (CID 72659142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).