(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine

C22H34N2 — CID 131972691

IUPAC(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine
SMILESC=CN/C(C)=C(\C)C(=C)NC(C)/C(C)=C/C1=CCCC(C)=C1CC
InChIInChI=1S/C22H34N2/c1-9-22-15(3)12-11-13-21(22)14-16(4)18(6)24-20(8)17(5)19(7)23-10-2/h10,13-14,18,23-24H,2,8-9,11-12H2,1,3-7H3/b16-14+,19-17+
InChIKeyHNWMYANATMLQFO-VCDHSRODSA-N
MW326.53 g/mol
LogP5.90
Rot. Bonds8

About (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine

(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine (PubChem CID 131972691) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine
PubChem CID131972691
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC Name(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine
SMILESC=CN/C(C)=C(\C)C(=C)NC(C)/C(C)=C/C1=CCCC(C)=C1CC
InChIInChI=1S/C22H34N2/c1-9-22-15(3)12-11-13-21(22)14-16(4)18(6)24-20(8)17(5)19(7)23-10-2/h10,13-14,18,23-24H,2,8-9,11-12H2,1,3-7H3/b16-14+,19-17+
InChIKeyHNWMYANATMLQFO-VCDHSRODSA-N
XLogP5.90
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine?
The IUPAC name of (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine (CID 131972691) is (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine.
What is the SMILES notation for (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine?
The canonical SMILES for (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine is C=CN/C(C)=C(\C)C(=C)NC(C)/C(C)=C/C1=CCCC(C)=C1CC.
What is the InChIKey of (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine?
The InChIKey is HNWMYANATMLQFO-VCDHSRODSA-N. The full InChI is InChI=1S/C22H34N2/c1-9-22-15(3)12-11-13-21(22)14-16(4)18(6)24-20(8)17(5)19(7)23-10-2/h10,13-14,18,23-24H,2,8-9,11-12H2,1,3-7H3/b16-14+,19-17+.
What are the key properties of (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine?
(3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine has a molecular weight of 326.53 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-N-ethenyl-2-N-[(E)-4-(6-ethyl-5-methylcyclohexa-1,5-dien-1-yl)-3-methylbut-3-en-2-yl]-3-methylpenta-1,3-diene-2,4-diamine is sourced from PubChem (CID 131972691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).