(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane

C18H32BrN3 — CID 143991382

IUPAC(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane
SMILESCC.[H]/N=C(C(\C)=C\C=C(Br)/C=C(\C)CC)/N1CCN(C)CC1
InChIInChI=1S/C16H26BrN3.C2H6/c1-5-13(2)12-15(17)7-6-14(3)16(18)20-10-8-19(4)9-11-20;1-2/h6-7,12,18H,5,8-11H2,1-4H3;1-2H3/b13-12+,14-6+,15-7+,18-16+;
InChIKeyNIOGUQCBZZAQTM-QLZOEVKGSA-N
MW370.38 g/mol
LogP4.82
Rot. Bonds4

About (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane

(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane (PubChem CID 143991382) has the molecular formula C18H32BrN3 and a molecular weight of 370.38 g/mol. Its IUPAC name is (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane.

Molecular Properties

Compound Name(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane
PubChem CID143991382
Molecular FormulaC18H32BrN3
Molecular Weight370.38 g/mol
Exact Mass369.18
IUPAC Name(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane
SMILESCC.[H]/N=C(C(\C)=C\C=C(Br)/C=C(\C)CC)/N1CCN(C)CC1
InChIInChI=1S/C16H26BrN3.C2H6/c1-5-13(2)12-15(17)7-6-14(3)16(18)20-10-8-19(4)9-11-20;1-2/h6-7,12,18H,5,8-11H2,1-4H3;1-2H3/b13-12+,14-6+,15-7+,18-16+;
InChIKeyNIOGUQCBZZAQTM-QLZOEVKGSA-N
XLogP4.82
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane?
The IUPAC name of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane (CID 143991382) is (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane.
What is the SMILES notation for (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane?
The canonical SMILES for (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane is CC.[H]/N=C(C(\C)=C\C=C(Br)/C=C(\C)CC)/N1CCN(C)CC1.
What is the InChIKey of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane?
The InChIKey is NIOGUQCBZZAQTM-QLZOEVKGSA-N. The full InChI is InChI=1S/C16H26BrN3.C2H6/c1-5-13(2)12-15(17)7-6-14(3)16(18)20-10-8-19(4)9-11-20;1-2/h6-7,12,18H,5,8-11H2,1-4H3;1-2H3/b13-12+,14-6+,15-7+,18-16+;.
What are the key properties of (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane?
(2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane has a molecular weight of 370.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5-bromo-2,7-dimethyl-1-(4-methylpiperazin-1-yl)nona-2,4,6-trien-1-imine;ethane is sourced from PubChem (CID 143991382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).