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

C34H46BrN5 — CID 143441839

IUPACN'-[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
SMILESC=C/C=C(/C=C)C=C1CC=CC=CC1.CNCCCCNC(C)n1ncc(Br)c1/N=C(\C)C1=C(C)C=CCC=C1
InChIInChI=1S/C20H30BrN5.C14H16/c1-15-10-6-5-7-11-18(15)16(2)25-20-19(21)14-24-26(20)17(3)23-13-9-8-12-22-4;1-3-9-13(4-2)12-14-10-7-5-6-8-11-14/h6-7,10-11,14,17,22-23H,5,8-9,12-13H2,1-4H3;3-9,12H,1-2,10-11H2/b25-16+;13-9-
InChIKeyXQYWEUIWMPUSLU-SFASZXLQSA-N
MW604.68 g/mol
LogP8.80
Rot. Bonds12

About 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

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 (PubChem CID 143441839) has the molecular formula C34H46BrN5 and a molecular weight of 604.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID143441839
Molecular FormulaC34H46BrN5
Molecular Weight604.68 g/mol
Exact Mass603.29
IUPAC NameN'-[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
SMILESC=C/C=C(/C=C)C=C1CC=CC=CC1.CNCCCCNC(C)n1ncc(Br)c1/N=C(\C)C1=C(C)C=CCC=C1
InChIInChI=1S/C20H30BrN5.C14H16/c1-15-10-6-5-7-11-18(15)16(2)25-20-19(21)14-24-26(20)17(3)23-13-9-8-12-22-4;1-3-9-13(4-2)12-14-10-7-5-6-8-11-14/h6-7,10-11,14,17,22-23H,5,8-9,12-13H2,1-4H3;3-9,12H,1-2,10-11H2/b25-16+;13-9-
InChIKeyXQYWEUIWMPUSLU-SFASZXLQSA-N
XLogP8.80
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.68
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine;ethane
CID 143090418
(3Z,5Z)-5,6-dimethyl-2-methylidene-N-[1-[8-(2-methylprop-2-enyl)-6H-pyrazolo[1,5-a][1,3]diazepin-5-yl]ethenyl]octa-3,5-dien-1-amine;2,2-dimethylpropane;ethene
CID 143345770
(3Z,5Z)-N-[4-[[3-bromo-5-[(2E,4Z)-3-methylhexa-2,4-dien-2-yl]-7,8-dihydro-6H-pyrazolo[1,5-a][1,3]diazepin-8-yl]amino]butyl]-5-methylocta-3,5,7-trienamide;propane
CID 143441928
(2E)-2-[2-(aminomethyl)pyrazol-3-yl]imino-N-(cyclohepta-1,4,6-trien-1-ylmethyl)-N-ethylbut-3-en-1-amine;ethane
CID 143891200
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
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-5-chloro-4-methyl-N-[[1-(3-methylbutyl)piperidin-3-yl]methyl]nona-1,4,6-trien-1-amine
CID 143090419
N'-[3-ethyl-5-[(1E,3Z,5Z)-2-methylhepta-1,3,5-trienyl]-6,7-dihydropyrazolo[1,5-a]pyrimidin-7-yl]-N-methylethane-1,2-diamine
CID 143090583
(1Z,4Z,6Z)-1-[4-bromo-5-(methylideneamino)pyrazol-1-yl]-2,4-dimethyl-1-[4-(methylamino)butylamino]nona-1,4,6-trien-5-ol
CID 143090799
(3Z,5Z)-5,6-dimethyl-2-methylidene-N-[1-[8-(2-methylprop-2-enyl)-6H-pyrazolo[1,5-a][1,3]diazepin-5-yl]ethenyl]octa-3,5-dien-1-amine
CID 143345771
4-bromo-N-methyl-1-[(1Z,4Z)-1-(2-methylbutylamino)-4-[(Z)-prop-1-enyl]hepta-1,4,6-trienyl]pyrazol-5-amine
CID 143440472
3-bromo-6-[(E)-pent-2-en-2-yl]-N-pentyl-5,6-dihydro-4H-pyrazolo[1,5-a][1,3]diazepin-8-amine
CID 143440819
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
CID 143441840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(/C=C)C=C1CC=CC=CC1.CNCCCCNC(C)n1ncc(Br)c1/N=C(\C)C1=C(C)C=CCC=C1.
What is the InChIKey of 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?
The InChIKey is XQYWEUIWMPUSLU-SFASZXLQSA-N. The full InChI is InChI=1S/C20H30BrN5.C14H16/c1-15-10-6-5-7-11-18(15)16(2)25-20-19(21)14-24-26(20)17(3)23-13-9-8-12-22-4;1-3-9-13(4-2)12-14-10-7-5-6-8-11-14/h6-7,10-11,14,17,22-23H,5,8-9,12-13H2,1-4H3;3-9,12H,1-2,10-11H2/b25-16+;13-9-.
What are the key properties of 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?
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 has a molecular weight of 604.68 g/mol, XLogP of 8.80, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143441839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).