2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine

C34H65N3O9 — CID 72659112

IUPAC2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine
SMILESCCC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN/C(N)=N/CC(C)(C)C
InChIInChI=1S/C34H65N3O9/c1-5-24(38)18-25(39)10-6-14-29(43)21-32(46)22-30(44)15-8-13-27(41)19-26(40)11-7-12-28(42)20-31(45)16-9-17-36-33(35)37-23-34(2,3)4/h6-8,10-11,15,24-32,38-46H,5,9,12-14,16-23H2,1-4H3,(H3,35,36,37)
InChIKeyZCPVFWXNWZPQIU-UHFFFAOYSA-N
MW659.91 g/mol
LogP1.16
Rot. Bonds25

About 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine

2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine (PubChem CID 72659112) has the molecular formula C34H65N3O9 and a molecular weight of 659.91 g/mol. Its IUPAC name is 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine.

Molecular Properties

Compound Name2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine
PubChem CID72659112
Molecular FormulaC34H65N3O9
Molecular Weight659.91 g/mol
Exact Mass659.47
IUPAC Name2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine
SMILESCCC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN/C(N)=N/CC(C)(C)C
InChIInChI=1S/C34H65N3O9/c1-5-24(38)18-25(39)10-6-14-29(43)21-32(46)22-30(44)15-8-13-27(41)19-26(40)11-7-12-28(42)20-31(45)16-9-17-36-33(35)37-23-34(2,3)4/h6-8,10-11,15,24-32,38-46H,5,9,12-14,16-23H2,1-4H3,(H3,35,36,37)
InChIKeyZCPVFWXNWZPQIU-UHFFFAOYSA-N
XLogP1.16
TPSA232.48 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.91
LogP ≤ 51.16
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

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 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine?
The IUPAC name of 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine (CID 72659112) is 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine.
What is the SMILES notation for 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine?
The canonical SMILES for 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine is CCC(O)CC(O)C=CCC(O)CC(O)CC(O)C=CCC(O)CC(O)C=CCC(O)CC(O)CCCN/C(N)=N/CC(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine?
The InChIKey is ZCPVFWXNWZPQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N3O9/c1-5-24(38)18-25(39)10-6-14-29(43)21-32(46)22-30(44)15-8-13-27(41)19-26(40)11-7-12-28(42)20-31(45)16-9-17-36-33(35)37-23-34(2,3)4/h6-8,10-11,15,24-32,38-46H,5,9,12-14,16-23H2,1-4H3,(H3,35,36,37).
What are the key properties of 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine?
2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine has a molecular weight of 659.91 g/mol, XLogP of 1.16, 25 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropyl)-1-(4,6,10,12,16,18,20,24,26-nonahydroxyoctacosa-8,14,22-trienyl)guanidine is sourced from PubChem (CID 72659112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).