1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine

C31H53N5 — CID 137414439

IUPAC1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine
SMILESCCCCCCCCCCCCCCCCCCC/N=C(\NC#N)NCCc1c[nH]c2c1=CCCC=2
InChIInChI=1S/C31H53N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-33-31(36-27-32)34-25-23-28-26-35-30-22-19-18-21-29(28)30/h21-22,26,35H,2-20,23-25H2,1H3,(H2,33,34,36)
InChIKeyKKQVSHAACPEMTD-UHFFFAOYSA-N
MW495.80 g/mol
LogP6.58
Rot. Bonds21

About 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine

1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine (PubChem CID 137414439) has the molecular formula C31H53N5 and a molecular weight of 495.80 g/mol. Its IUPAC name is 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine.

Molecular Properties

Compound Name1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine
PubChem CID137414439
Molecular FormulaC31H53N5
Molecular Weight495.80 g/mol
Exact Mass495.43
IUPAC Name1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine
SMILESCCCCCCCCCCCCCCCCCCC/N=C(\NC#N)NCCc1c[nH]c2c1=CCCC=2
InChIInChI=1S/C31H53N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-33-31(36-27-32)34-25-23-28-26-35-30-22-19-18-21-29(28)30/h21-22,26,35H,2-20,23-25H2,1H3,(H2,33,34,36)
InChIKeyKKQVSHAACPEMTD-UHFFFAOYSA-N
XLogP6.58
TPSA76.00 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.80
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine?
The IUPAC name of 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine (CID 137414439) is 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine.
What is the SMILES notation for 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine?
The canonical SMILES for 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine is CCCCCCCCCCCCCCCCCCC/N=C(\NC#N)NCCc1c[nH]c2c1=CCCC=2.
What is the InChIKey of 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine?
The InChIKey is KKQVSHAACPEMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-33-31(36-27-32)34-25-23-28-26-35-30-22-19-18-21-29(28)30/h21-22,26,35H,2-20,23-25H2,1H3,(H2,33,34,36).
What are the key properties of 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine?
1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine has a molecular weight of 495.80 g/mol, XLogP of 6.58, 21 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-(5,6-dihydro-1H-indol-3-yl)ethyl]-2-nonadecylguanidine is sourced from PubChem (CID 137414439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).