(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide

C13H21BrClN3 — CID 156837357

IUPAC(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide
SMILES[H]/N=C(Br)/C=C\C(=C\CCC(C)CNC)\C(Cl)=C\N
InChIInChI=1S/C13H21BrClN3/c1-10(9-18-2)4-3-5-11(12(15)8-16)6-7-13(14)17/h5-8,10,17-18H,3-4,9,16H2,1-2H3/b7-6-,11-5-,12-8-,17-13-
InChIKeyCYDFXLIZKTXNBN-ZKPFPIFSSA-N
MW334.69 g/mol
LogP3.52
Rot. Bonds8

About (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide

(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide (PubChem CID 156837357) has the molecular formula C13H21BrClN3 and a molecular weight of 334.69 g/mol. Its IUPAC name is (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide.

Molecular Properties

Compound Name(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide
PubChem CID156837357
Molecular FormulaC13H21BrClN3
Molecular Weight334.69 g/mol
Exact Mass333.06
IUPAC Name(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide
SMILES[H]/N=C(Br)/C=C\C(=C\CCC(C)CNC)\C(Cl)=C\N
InChIInChI=1S/C13H21BrClN3/c1-10(9-18-2)4-3-5-11(12(15)8-16)6-7-13(14)17/h5-8,10,17-18H,3-4,9,16H2,1-2H3/b7-6-,11-5-,12-8-,17-13-
InChIKeyCYDFXLIZKTXNBN-ZKPFPIFSSA-N
XLogP3.52
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.69
LogP ≤ 53.52
H-Bond Donors ≤ 53
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 (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
The IUPAC name of (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide (CID 156837357) is (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide.
What is the SMILES notation for (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
The canonical SMILES for (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide is [H]/N=C(Br)/C=C\C(=C\CCC(C)CNC)\C(Cl)=C\N.
What is the InChIKey of (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
The InChIKey is CYDFXLIZKTXNBN-ZKPFPIFSSA-N. The full InChI is InChI=1S/C13H21BrClN3/c1-10(9-18-2)4-3-5-11(12(15)8-16)6-7-13(14)17/h5-8,10,17-18H,3-4,9,16H2,1-2H3/b7-6-,11-5-,12-8-,17-13-.
What are the key properties of (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide?
(2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide has a molecular weight of 334.69 g/mol, XLogP of 3.52, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-4-[(Z)-2-amino-1-chloroethenyl]-8-methyl-9-(methylamino)nona-2,4-dienimidoyl bromide is sourced from PubChem (CID 156837357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).