N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine

C21H35N3 — CID 166712231

IUPACN-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine
SMILESC=CC(=C)C(/N=C(/C)C(=C)NC(CCC)CCCC)=C(C)\N=C\C
InChIInChI=1S/C21H35N3/c1-9-13-15-20(14-10-2)23-17(6)18(7)24-21(16(5)11-3)19(8)22-12-4/h11-12,20,23H,3,5-6,9-10,13-15H2,1-2,4,7-8H3/b21-19+,22-12+,24-18+
InChIKeyQYLOJXHMTDJIEU-LSRFYMCSSA-N
MW329.53 g/mol
LogP5.97
Rot. Bonds12

About N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine

N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine (PubChem CID 166712231) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine.

Molecular Properties

Compound NameN-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine
PubChem CID166712231
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC NameN-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine
SMILESC=CC(=C)C(/N=C(/C)C(=C)NC(CCC)CCCC)=C(C)\N=C\C
InChIInChI=1S/C21H35N3/c1-9-13-15-20(14-10-2)23-17(6)18(7)24-21(16(5)11-3)19(8)22-12-4/h11-12,20,23H,3,5-6,9-10,13-15H2,1-2,4,7-8H3/b21-19+,22-12+,24-18+
InChIKeyQYLOJXHMTDJIEU-LSRFYMCSSA-N
XLogP5.97
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine?
The IUPAC name of N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine (CID 166712231) is N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine.
What is the SMILES notation for N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine?
The canonical SMILES for N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine is C=CC(=C)C(/N=C(/C)C(=C)NC(CCC)CCCC)=C(C)\N=C\C.
What is the InChIKey of N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine?
The InChIKey is QYLOJXHMTDJIEU-LSRFYMCSSA-N. The full InChI is InChI=1S/C21H35N3/c1-9-13-15-20(14-10-2)23-17(6)18(7)24-21(16(5)11-3)19(8)22-12-4/h11-12,20,23H,3,5-6,9-10,13-15H2,1-2,4,7-8H3/b21-19+,22-12+,24-18+.
What are the key properties of N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine?
N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine has a molecular weight of 329.53 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2E)-2-(ethylideneamino)-4-methylidenehexa-2,5-dien-3-yl]iminobut-1-en-2-yl]octan-4-amine is sourced from PubChem (CID 166712231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).