(Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine

C25H33BrCl2N4 — CID 138657423

IUPAC(Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine
SMILESC#CC(=C)/C(N=C)=C(\C(NC(/C=C(\C)Cl)=C/NC)C1(C)C=CC(Cl)=CC1)N(CBr)C(C)C
InChIInChI=1S/C25H33BrCl2N4/c1-9-18(4)22(30-8)23(32(16-26)17(2)3)24(25(6)12-10-20(28)11-13-25)31-21(15-29-7)14-19(5)27/h1,10-12,14-15,17,24,29,31H,4,8,13,16H2,2-3,5-7H3/b19-14+,21-15+,23-22-
InChIKeyQHQFPPBWDBLTJK-VFTGXAEZSA-N
MW540.38 g/mol
LogP6.40
Rot. Bonds11

About (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine

(Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine (PubChem CID 138657423) has the molecular formula C25H33BrCl2N4 and a molecular weight of 540.38 g/mol. Its IUPAC name is (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine.

Molecular Properties

Compound Name(Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine
PubChem CID138657423
Molecular FormulaC25H33BrCl2N4
Molecular Weight540.38 g/mol
Exact Mass538.13
IUPAC Name(Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine
SMILESC#CC(=C)/C(N=C)=C(\C(NC(/C=C(\C)Cl)=C/NC)C1(C)C=CC(Cl)=CC1)N(CBr)C(C)C
InChIInChI=1S/C25H33BrCl2N4/c1-9-18(4)22(30-8)23(32(16-26)17(2)3)24(25(6)12-10-20(28)11-13-25)31-21(15-29-7)14-19(5)27/h1,10-12,14-15,17,24,29,31H,4,8,13,16H2,2-3,5-7H3/b19-14+,21-15+,23-22-
InChIKeyQHQFPPBWDBLTJK-VFTGXAEZSA-N
XLogP6.40
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.38
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine?
The IUPAC name of (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine (CID 138657423) is (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine.
What is the SMILES notation for (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine?
The canonical SMILES for (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine is C#CC(=C)/C(N=C)=C(\C(NC(/C=C(\C)Cl)=C/NC)C1(C)C=CC(Cl)=CC1)N(CBr)C(C)C.
What is the InChIKey of (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine?
The InChIKey is QHQFPPBWDBLTJK-VFTGXAEZSA-N. The full InChI is InChI=1S/C25H33BrCl2N4/c1-9-18(4)22(30-8)23(32(16-26)17(2)3)24(25(6)12-10-20(28)11-13-25)31-21(15-29-7)14-19(5)27/h1,10-12,14-15,17,24,29,31H,4,8,13,16H2,2-3,5-7H3/b19-14+,21-15+,23-22-.
What are the key properties of (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine?
(Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine has a molecular weight of 540.38 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-N-(bromomethyl)-1-N-[(1E,3E)-4-chloro-1-(methylamino)penta-1,3-dien-2-yl]-1-(4-chloro-1-methylcyclohexa-2,4-dien-1-yl)-4-methylidene-3-(methylideneamino)-2-N-propan-2-ylhex-2-en-5-yne-1,2-diamine is sourced from PubChem (CID 138657423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).