(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine

C27H47N3 — CID 129210471

IUPAC(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine
SMILESC/C=C/N=C(C(/CCCCC)=N/C(C)=C/CC(C)N(C)CC)\C(C)/C=C\C=C/CC
InChIInChI=1S/C27H47N3/c1-9-13-15-17-18-23(5)27(28-22-11-3)26(19-16-14-10-2)29-24(6)20-21-25(7)30(8)12-4/h11,13,15,17-18,20,22-23,25H,9-10,12,14,16,19,21H2,1-8H3/b15-13-,18-17-,22-11+,24-20+,28-27+,29-26+
InChIKeyUSIADJCYKFYETH-IMNVUTRHSA-N
MW413.69 g/mol
LogP7.77
Rot. Bonds15

About (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine

(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine (PubChem CID 129210471) has the molecular formula C27H47N3 and a molecular weight of 413.69 g/mol. Its IUPAC name is (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine.

Molecular Properties

Compound Name(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine
PubChem CID129210471
Molecular FormulaC27H47N3
Molecular Weight413.69 g/mol
Exact Mass413.38
IUPAC Name(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine
SMILESC/C=C/N=C(C(/CCCCC)=N/C(C)=C/CC(C)N(C)CC)\C(C)/C=C\C=C/CC
InChIInChI=1S/C27H47N3/c1-9-13-15-17-18-23(5)27(28-22-11-3)26(19-16-14-10-2)29-24(6)20-21-25(7)30(8)12-4/h11,13,15,17-18,20,22-23,25H,9-10,12,14,16,19,21H2,1-8H3/b15-13-,18-17-,22-11+,24-20+,28-27+,29-26+
InChIKeyUSIADJCYKFYETH-IMNVUTRHSA-N
XLogP7.77
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.69
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine?
The IUPAC name of (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine (CID 129210471) is (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine.
What is the SMILES notation for (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine?
The canonical SMILES for (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine is C/C=C/N=C(C(/CCCCC)=N/C(C)=C/CC(C)N(C)CC)\C(C)/C=C\C=C/CC.
What is the InChIKey of (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine?
The InChIKey is USIADJCYKFYETH-IMNVUTRHSA-N. The full InChI is InChI=1S/C27H47N3/c1-9-13-15-17-18-23(5)27(28-22-11-3)26(19-16-14-10-2)29-24(6)20-21-25(7)30(8)12-4/h11,13,15,17-18,20,22-23,25H,9-10,12,14,16,19,21H2,1-8H3/b15-13-,18-17-,22-11+,24-20+,28-27+,29-26+.
What are the key properties of (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine?
(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine has a molecular weight of 413.69 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine is sourced from PubChem (CID 129210471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).