N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine

C22H33BrN4 — CID 143089990

IUPACN'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine
SMILESC=C/C(C(=C)C=CC(NCCCCNC)n1ncc(Br)c1C)=C(C)\C=C/C
InChIInChI=1S/C22H33BrN4/c1-7-11-17(3)20(8-2)18(4)12-13-22(25-15-10-9-14-24-6)27-19(5)21(23)16-26-27/h7-8,11-13,16,22,24-25H,2,4,9-10,14-15H2,1,3,5-6H3/b11-7-,13-12?,20-17+
InChIKeyVCVGSQXKOVHMCA-JZJPIIGHSA-N
MW433.44 g/mol
LogP5.23
Rot. Bonds12

About N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine

N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine (PubChem CID 143089990) has the molecular formula C22H33BrN4 and a molecular weight of 433.44 g/mol. Its IUPAC name is N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine
PubChem CID143089990
Molecular FormulaC22H33BrN4
Molecular Weight433.44 g/mol
Exact Mass432.19
IUPAC NameN'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine
SMILESC=C/C(C(=C)C=CC(NCCCCNC)n1ncc(Br)c1C)=C(C)\C=C/C
InChIInChI=1S/C22H33BrN4/c1-7-11-17(3)20(8-2)18(4)12-13-22(25-15-10-9-14-24-6)27-19(5)21(23)16-26-27/h7-8,11-13,16,22,24-25H,2,4,9-10,14-15H2,1,3,5-6H3/b11-7-,13-12?,20-17+
InChIKeyVCVGSQXKOVHMCA-JZJPIIGHSA-N
XLogP5.23
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1Z,7Z)-N-methyl-3,6-dimethylidene-1-(5-methylpyrazol-1-yl)deca-1,7,9-trien-1-amine
CID 137450494
N'-[1-[4-bromo-5-[(E)-1-(2-methylcyclohepta-1,3,6-trien-1-yl)ethylideneamino]pyrazol-1-yl]ethyl]-N-methylbutane-1,4-diamine;6-[(2Z)-2-ethenylpenta-2,4-dienylidene]cyclohepta-1,3-diene
CID 143441839
(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-N-ethyl-5,6-dimethyl-4-methylidenedeca-2,5,7,9-tetraen-1-amine;ethane;(Z,4Z)-5-ethyl-4-ethylideneoct-2-ene;N-methylformamide
CID 143441933
(1Z)-3-N-butyl-1-(4,5-dimethylpyrazol-1-yl)-1-N-[(2Z)-2-(methyliminomethyl)penta-2,4-dienyl]buta-1,3-diene-1,3-diamine;2-methylhex-1-ene
CID 145500693
1-[3-(4-Bromo-3-methylpyrazol-1-yl)propyl]-3-prop-2-enylthiourea
CID 20176439
(E)-4-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-N-ethylbut-3-en-1-amine
CID 113614608
(E)-4-(4-bromo-1-propylpyrazol-5-yl)-N-propylbut-3-en-1-amine
CID 113614610
(E)-4-(4-bromo-1-propan-2-ylpyrazol-5-yl)-N-propan-2-ylbut-3-en-1-amine
CID 113614613
(E)-4-(4-bromo-1-propylpyrazol-5-yl)-N-tert-butylbut-3-en-1-amine
CID 113614621
(E)-4-(4-bromo-1-propylpyrazol-5-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 113614624
(E)-4-(4-bromo-1-propylpyrazol-5-yl)but-3-en-1-amine
CID 114666176
(E)-4-(4-bromo-1-ethylpyrazol-5-yl)-N-methylbut-3-en-1-amine
CID 114666184

Frequently Asked Questions

What is the IUPAC name of N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine (CID 143089990) is N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine is C=C/C(C(=C)C=CC(NCCCCNC)n1ncc(Br)c1C)=C(C)\C=C/C.
What is the InChIKey of N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine?
The InChIKey is VCVGSQXKOVHMCA-JZJPIIGHSA-N. The full InChI is InChI=1S/C22H33BrN4/c1-7-11-17(3)20(8-2)18(4)12-13-22(25-15-10-9-14-24-6)27-19(5)21(23)16-26-27/h7-8,11-13,16,22,24-25H,2,4,9-10,14-15H2,1,3,5-6H3/b11-7-,13-12?,20-17+.
What are the key properties of N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine?
N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine has a molecular weight of 433.44 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5E,7Z)-1-(4-bromo-5-methylpyrazol-1-yl)-5-ethenyl-6-methyl-4-methylidenenona-2,5,7-trienyl]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 143089990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).