7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid

C23H43N3O2 — CID 162833677

IUPAC7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid
SMILESCCCCCCCCC(CCCC(=CC(=O)O)CN=C(N)N)C1CCCCC1
InChIInChI=1S/C23H43N3O2/c1-2-3-4-5-6-8-13-21(20-14-9-7-10-15-20)16-11-12-19(17-22(27)28)18-26-23(24)25/h17,20-21H,2-16,18H2,1H3,(H,27,28)(H4,24,25,26)
InChIKeyNYUKFLANADKCQF-UHFFFAOYSA-N
MW393.62 g/mol
LogP5.39
Rot. Bonds15

About 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid

7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid (PubChem CID 162833677) has the molecular formula C23H43N3O2 and a molecular weight of 393.62 g/mol. Its IUPAC name is 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid.

Molecular Properties

Compound Name7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid
PubChem CID162833677
Molecular FormulaC23H43N3O2
Molecular Weight393.62 g/mol
Exact Mass393.34
IUPAC Name7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid
SMILESCCCCCCCCC(CCCC(=CC(=O)O)CN=C(N)N)C1CCCCC1
InChIInChI=1S/C23H43N3O2/c1-2-3-4-5-6-8-13-21(20-14-9-7-10-15-20)16-11-12-19(17-22(27)28)18-26-23(24)25/h17,20-21H,2-16,18H2,1H3,(H,27,28)(H4,24,25,26)
InChIKeyNYUKFLANADKCQF-UHFFFAOYSA-N
XLogP5.39
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.62
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid?
The IUPAC name of 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid (CID 162833677) is 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid.
What is the SMILES notation for 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid?
The canonical SMILES for 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid is CCCCCCCCC(CCCC(=CC(=O)O)CN=C(N)N)C1CCCCC1.
What is the InChIKey of 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid?
The InChIKey is NYUKFLANADKCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N3O2/c1-2-3-4-5-6-8-13-21(20-14-9-7-10-15-20)16-11-12-19(17-22(27)28)18-26-23(24)25/h17,20-21H,2-16,18H2,1H3,(H,27,28)(H4,24,25,26).
What are the key properties of 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid?
7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid has a molecular weight of 393.62 g/mol, XLogP of 5.39, 15 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid is sourced from PubChem (CID 162833677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).