1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine

C24H48N6 — CID 176525751

IUPAC1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
SMILES[H]/N=C(\N)NCCCCN/C(N)=N/CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C24H48N6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-24(27)30-22-19-18-20-28-23(25)26/h6-7,9-10H,2-5,8,11-22H2,1H3,(H4,25,26,28)(H3,27,29,30)/b7-6-,10-9-
InChIKeyJRQHWUFHPJLUFF-HZJYTTRNSA-N
MW420.69 g/mol
LogP4.97
Rot. Bonds20

About 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine

1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine (PubChem CID 176525751) has the molecular formula C24H48N6 and a molecular weight of 420.69 g/mol. Its IUPAC name is 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine.

Molecular Properties

Compound Name1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
PubChem CID176525751
Molecular FormulaC24H48N6
Molecular Weight420.69 g/mol
Exact Mass420.39
IUPAC Name1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine
SMILES[H]/N=C(\N)NCCCCN/C(N)=N/CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C24H48N6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-24(27)30-22-19-18-20-28-23(25)26/h6-7,9-10H,2-5,8,11-22H2,1H3,(H4,25,26,28)(H3,27,29,30)/b7-6-,10-9-
InChIKeyJRQHWUFHPJLUFF-HZJYTTRNSA-N
XLogP4.97
TPSA112.31 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.69
LogP ≤ 54.97
H-Bond Donors ≤ 55
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
The IUPAC name of 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine (CID 176525751) is 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine.
What is the SMILES notation for 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
The canonical SMILES for 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine is [H]/N=C(\N)NCCCCN/C(N)=N/CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
The InChIKey is JRQHWUFHPJLUFF-HZJYTTRNSA-N. The full InChI is InChI=1S/C24H48N6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-29-24(27)30-22-19-18-20-28-23(25)26/h6-7,9-10H,2-5,8,11-22H2,1H3,(H4,25,26,28)(H3,27,29,30)/b7-6-,10-9-.
What are the key properties of 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine?
1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine has a molecular weight of 420.69 g/mol, XLogP of 4.97, 20 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamimidamidobutyl)-2-[(9Z,12Z)-octadeca-9,12-dienyl]guanidine is sourced from PubChem (CID 176525751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).