(12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine

C43H75N — CID 134548332

IUPAC(12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine
SMILESC=C(CCCCCCC/C=C/C=C/CCCCCC)CC(CC)CNC(=C)CCCCCCC/C=C/C=C/C=C/CCCC
InChIInChI=1S/C43H75N/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(4)39-43(8-3)40-44-42(5)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h14,16-24,43-44H,4-13,15,25-40H2,1-3H3/b16-14+,19-17+,20-18+,23-21+,24-22+
InChIKeyADVPMSVZZKPRQO-UQZIIZEYSA-N
MW606.08 g/mol
LogP14.47
Rot. Bonds33

About (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine

(12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine (PubChem CID 134548332) has the molecular formula C43H75N and a molecular weight of 606.08 g/mol. Its IUPAC name is (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine.

Molecular Properties

Compound Name(12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine
PubChem CID134548332
Molecular FormulaC43H75N
Molecular Weight606.08 g/mol
Exact Mass605.59
IUPAC Name(12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine
SMILESC=C(CCCCCCC/C=C/C=C/CCCCCC)CC(CC)CNC(=C)CCCCCCC/C=C/C=C/C=C/CCCC
InChIInChI=1S/C43H75N/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(4)39-43(8-3)40-44-42(5)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h14,16-24,43-44H,4-13,15,25-40H2,1-3H3/b16-14+,19-17+,20-18+,23-21+,24-22+
InChIKeyADVPMSVZZKPRQO-UQZIIZEYSA-N
XLogP14.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.08
LogP ≤ 514.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine?
The IUPAC name of (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine (CID 134548332) is (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine.
What is the SMILES notation for (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine?
The canonical SMILES for (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine is C=C(CCCCCCC/C=C/C=C/CCCCCC)CC(CC)CNC(=C)CCCCCCC/C=C/C=C/C=C/CCCC.
What is the InChIKey of (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine?
The InChIKey is ADVPMSVZZKPRQO-UQZIIZEYSA-N. The full InChI is InChI=1S/C43H75N/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(4)39-43(8-3)40-44-42(5)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h14,16-24,43-44H,4-13,15,25-40H2,1-3H3/b16-14+,19-17+,20-18+,23-21+,24-22+.
What are the key properties of (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine?
(12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine has a molecular weight of 606.08 g/mol, XLogP of 14.47, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (12E,14E)-2-ethyl-4-methylidene-N-[(10E,12E,14E)-nonadeca-1,10,12,14-tetraen-2-yl]henicosa-12,14-dien-1-amine is sourced from PubChem (CID 134548332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).