(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine

C24H31N3 — CID 145087043

IUPAC(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine
SMILESC=CC(C(=C/CC)/C=N/C)=C(C)\N=C(/C)c1cccc(C(=C/C)/C=N/C)c1
InChIInChI=1S/C24H31N3/c1-8-12-23(17-26-7)24(10-3)19(5)27-18(4)21-13-11-14-22(15-21)20(9-2)16-25-6/h9-17H,3,8H2,1-2,4-7H3/b20-9+,23-12+,24-19+,25-16+,26-17+,27-18+
InChIKeyZGQYZCLGKQZVAK-FVOHZLPWSA-N
MW361.53 g/mol
LogP6.10
Rot. Bonds8

About (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine

(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine (PubChem CID 145087043) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine
PubChem CID145087043
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Name(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine
SMILESC=CC(C(=C/CC)/C=N/C)=C(C)\N=C(/C)c1cccc(C(=C/C)/C=N/C)c1
InChIInChI=1S/C24H31N3/c1-8-12-23(17-26-7)24(10-3)19(5)27-18(4)21-13-11-14-22(15-21)20(9-2)16-25-6/h9-17H,3,8H2,1-2,4-7H3/b20-9+,23-12+,24-19+,25-16+,26-17+,27-18+
InChIKeyZGQYZCLGKQZVAK-FVOHZLPWSA-N
XLogP6.10
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
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 (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine?
The IUPAC name of (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine (CID 145087043) is (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine.
What is the SMILES notation for (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine?
The canonical SMILES for (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine is C=CC(C(=C/CC)/C=N/C)=C(C)\N=C(/C)c1cccc(C(=C/C)/C=N/C)c1.
What is the InChIKey of (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine?
The InChIKey is ZGQYZCLGKQZVAK-FVOHZLPWSA-N. The full InChI is InChI=1S/C24H31N3/c1-8-12-23(17-26-7)24(10-3)19(5)27-18(4)21-13-11-14-22(15-21)20(9-2)16-25-6/h9-17H,3,8H2,1-2,4-7H3/b20-9+,23-12+,24-19+,25-16+,26-17+,27-18+.
What are the key properties of (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine?
(Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine has a molecular weight of 361.53 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-methyl-2-[(3E)-4-[1-[3-[(Z)-1-methyliminobut-2-en-2-yl]phenyl]ethylideneamino]penta-1,3-dien-3-yl]pent-2-en-1-imine is sourced from PubChem (CID 145087043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).