(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene

C21H32ClN3O3 — CID 165125962

IUPAC(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene
SMILESCCCc1ccc([N+](=O)[O-])cc1OC.CN.[H]/N=C(C)/C(=C/C)C(/C)=C\C(=C)Cl
InChIInChI=1S/C10H14ClN.C10H13NO3.CH5N/c1-5-10(9(4)12)7(2)6-8(3)11;1-3-4-8-5-6-9(11(12)13)7-10(8)14-2;1-2/h5-6,12H,3H2,1-2,4H3;5-7H,3-4H2,1-2H3;2H2,1H3/b7-6-,10-5-,12-9+;;
InChIKeyHCWQMZHPHPOJLS-QKOMHTIGSA-N
MW409.96 g/mol
LogP5.80
Rot. Bonds7

About (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene

(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene (PubChem CID 165125962) has the molecular formula C21H32ClN3O3 and a molecular weight of 409.96 g/mol. Its IUPAC name is (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene.

Molecular Properties

Compound Name(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene
PubChem CID165125962
Molecular FormulaC21H32ClN3O3
Molecular Weight409.96 g/mol
Exact Mass409.21
IUPAC Name(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene
SMILESCCCc1ccc([N+](=O)[O-])cc1OC.CN.[H]/N=C(C)/C(=C/C)C(/C)=C\C(=C)Cl
InChIInChI=1S/C10H14ClN.C10H13NO3.CH5N/c1-5-10(9(4)12)7(2)6-8(3)11;1-3-4-8-5-6-9(11(12)13)7-10(8)14-2;1-2/h5-6,12H,3H2,1-2,4H3;5-7H,3-4H2,1-2H3;2H2,1H3/b7-6-,10-5-,12-9+;;
InChIKeyHCWQMZHPHPOJLS-QKOMHTIGSA-N
XLogP5.80
TPSA102.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene?
The IUPAC name of (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene (CID 165125962) is (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene.
What is the SMILES notation for (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene?
The canonical SMILES for (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene is CCCc1ccc([N+](=O)[O-])cc1OC.CN.[H]/N=C(C)/C(=C/C)C(/C)=C\C(=C)Cl.
What is the InChIKey of (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene?
The InChIKey is HCWQMZHPHPOJLS-QKOMHTIGSA-N. The full InChI is InChI=1S/C10H14ClN.C10H13NO3.CH5N/c1-5-10(9(4)12)7(2)6-8(3)11;1-3-4-8-5-6-9(11(12)13)7-10(8)14-2;1-2/h5-6,12H,3H2,1-2,4H3;5-7H,3-4H2,1-2H3;2H2,1H3/b7-6-,10-5-,12-9+;;.
What are the key properties of (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene?
(3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene has a molecular weight of 409.96 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z)-6-chloro-3-ethylidene-4-methylhepta-4,6-dien-2-imine;methanamine;2-methoxy-4-nitro-1-propylbenzene is sourced from PubChem (CID 165125962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).