N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine

C35H65N3 — CID 155596748

IUPACN-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine
SMILES[H]/N=C(\CCCNCCNCC)CCC(CC=C)CCC(=C)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C35H65N3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33(4)26-27-34(23-6-2)28-29-35(36)25-22-30-38-32-31-37-7-3/h6,11-12,14-15,34,36-38H,2,4-5,7-10,13,16-32H2,1,3H3/b12-11-,15-14-,36-35+
InChIKeyQLYQGNMCAPXGTN-GMXXVSGGSA-N
MW527.93 g/mol
LogP10.11
Rot. Bonds30

About N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine

N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine (PubChem CID 155596748) has the molecular formula C35H65N3 and a molecular weight of 527.93 g/mol. Its IUPAC name is N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine
PubChem CID155596748
Molecular FormulaC35H65N3
Molecular Weight527.93 g/mol
Exact Mass527.52
IUPAC NameN-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine
SMILES[H]/N=C(\CCCNCCNCC)CCC(CC=C)CCC(=C)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C35H65N3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33(4)26-27-34(23-6-2)28-29-35(36)25-22-30-38-32-31-37-7-3/h6,11-12,14-15,34,36-38H,2,4-5,7-10,13,16-32H2,1,3H3/b12-11-,15-14-,36-35+
InChIKeyQLYQGNMCAPXGTN-GMXXVSGGSA-N
XLogP10.11
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.93
LogP ≤ 510.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine?
The IUPAC name of N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine (CID 155596748) is N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine.
What is the SMILES notation for N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine?
The canonical SMILES for N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine is [H]/N=C(\CCCNCCNCC)CCC(CC=C)CCC(=C)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine?
The InChIKey is QLYQGNMCAPXGTN-GMXXVSGGSA-N. The full InChI is InChI=1S/C35H65N3/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-33(4)26-27-34(23-6-2)28-29-35(36)25-22-30-38-32-31-37-7-3/h6,11-12,14-15,34,36-38H,2,4-5,7-10,13,16-32H2,1,3H3/b12-11-,15-14-,36-35+.
What are the key properties of N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine?
N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine has a molecular weight of 527.93 g/mol, XLogP of 10.11, 30 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[(18Z,21Z)-4-imino-10-methylidene-7-prop-2-enylheptacosa-18,21-dienyl]ethane-1,2-diamine is sourced from PubChem (CID 155596748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).