(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

C27H45BrClN5 — CID 143090418

IUPAC(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
SMILESC=Nc1c(Br)cnn1/C(=C\C/C(C)=C(Cl)/C=C\CC)NCC1CCCN(CCC(C)C)C1.CC
InChIInChI=1S/C25H39BrClN5.C2H6/c1-6-7-10-23(27)20(4)11-12-24(32-25(28-5)22(26)17-30-32)29-16-21-9-8-14-31(18-21)15-13-19(2)3;1-2/h7,10,12,17,19,21,29H,5-6,8-9,11,13-16,18H2,1-4H3;1-2H3/b10-7-,23-20-,24-12-;
InChIKeyVTDXMNQTPKSSDX-SCJLEHMZSA-N
MW555.05 g/mol
LogP8.02
Rot. Bonds12

About (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

(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 (PubChem CID 143090418) has the molecular formula C27H45BrClN5 and a molecular weight of 555.05 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID143090418
Molecular FormulaC27H45BrClN5
Molecular Weight555.05 g/mol
Exact Mass553.25
IUPAC Name(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
SMILESC=Nc1c(Br)cnn1/C(=C\C/C(C)=C(Cl)/C=C\CC)NCC1CCCN(CCC(C)C)C1.CC
InChIInChI=1S/C25H39BrClN5.C2H6/c1-6-7-10-23(27)20(4)11-12-24(32-25(28-5)22(26)17-30-32)29-16-21-9-8-14-31(18-21)15-13-19(2)3;1-2/h7,10,12,17,19,21,29H,5-6,8-9,11,13-16,18H2,1-4H3;1-2H3/b10-7-,23-20-,24-12-;
InChIKeyVTDXMNQTPKSSDX-SCJLEHMZSA-N
XLogP8.02
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.05
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
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
3-bromo-N-(2-methylpentyl)-5-[(2Z,4E)-octa-2,4,7-trien-4-yl]-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 143442125

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=Nc1c(Br)cnn1/C(=C\C/C(C)=C(Cl)/C=C\CC)NCC1CCCN(CCC(C)C)C1.CC.
What is the InChIKey of (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?
The InChIKey is VTDXMNQTPKSSDX-SCJLEHMZSA-N. The full InChI is InChI=1S/C25H39BrClN5.C2H6/c1-6-7-10-23(27)20(4)11-12-24(32-25(28-5)22(26)17-30-32)29-16-21-9-8-14-31(18-21)15-13-19(2)3;1-2/h7,10,12,17,19,21,29H,5-6,8-9,11,13-16,18H2,1-4H3;1-2H3/b10-7-,23-20-,24-12-;.
What are the key properties of (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?
(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 has a molecular weight of 555.05 g/mol, XLogP of 8.02, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 143090418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).