(2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine

C18H25N3 — CID 129170511

IUPAC(2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine
SMILESC=C/N=C(C)/C=C1/C=CC(/C(CC)=C(N)/C(N)=C\C)=CC1
InChIInChI=1S/C18H25N3/c1-5-16(18(20)17(19)6-2)15-10-8-14(9-11-15)12-13(4)21-7-3/h6-8,10-12H,3,5,9,19-20H2,1-2,4H3/b14-12-,17-6+,18-16-,21-13+
InChIKeyDETPWGFQJQFRPG-ARWYFTCPSA-N
MW283.42 g/mol
LogP3.89
Rot. Bonds5

About (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine

(2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine (PubChem CID 129170511) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine.

Molecular Properties

Compound Name(2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine
PubChem CID129170511
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name(2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine
SMILESC=C/N=C(C)/C=C1/C=CC(/C(CC)=C(N)/C(N)=C\C)=CC1
InChIInChI=1S/C18H25N3/c1-5-16(18(20)17(19)6-2)15-10-8-14(9-11-15)12-13(4)21-7-3/h6-8,10-12H,3,5,9,19-20H2,1-2,4H3/b14-12-,17-6+,18-16-,21-13+
InChIKeyDETPWGFQJQFRPG-ARWYFTCPSA-N
XLogP3.89
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
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 (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine?
The IUPAC name of (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine (CID 129170511) is (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine.
What is the SMILES notation for (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine?
The canonical SMILES for (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine is C=C/N=C(C)/C=C1/C=CC(/C(CC)=C(N)/C(N)=C\C)=CC1.
What is the InChIKey of (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine?
The InChIKey is DETPWGFQJQFRPG-ARWYFTCPSA-N. The full InChI is InChI=1S/C18H25N3/c1-5-16(18(20)17(19)6-2)15-10-8-14(9-11-15)12-13(4)21-7-3/h6-8,10-12H,3,5,9,19-20H2,1-2,4H3/b14-12-,17-6+,18-16-,21-13+.
What are the key properties of (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine?
(2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine has a molecular weight of 283.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-[(4E)-4-(2-ethenyliminopropylidene)cyclohexa-1,5-dien-1-yl]hepta-2,4-diene-3,4-diamine is sourced from PubChem (CID 129170511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).