N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene

C49H82N4 — CID 142510949

IUPACN-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N/C)C(=C/C(C)=C1CCC1)/N=C(C(\C)=C/C(=C\C)N1CCC(N(C)CCC2CCC2)CC1)/C(C)CC.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C39H62N4.C10H20/c1-11-29(5)39(41-38(27-31(7)34-17-14-18-34)37(40-9)26-30(6)28(3)4)32(8)25-35(12-2)43-23-20-36(21-24-43)42(10)22-19-33-15-13-16-33;1-5-7-8-10(4)9(3)6-2/h12,25-27,29,33,36H,3,11,13-24H2,1-2,4-10H3;8-9H,5-7H2,1-4H3/b30-26+,32-25-,35-12+,38-27-,40-37-,41-39+;10-8-
InChIKeyGTDWSFSEOVZGOB-PONNNNFGSA-N
MW727.22 g/mol
LogP13.67
Rot. Bonds18

About N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene

N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene (PubChem CID 142510949) has the molecular formula C49H82N4 and a molecular weight of 727.22 g/mol. Its IUPAC name is N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene.

Molecular Properties

Compound NameN-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
PubChem CID142510949
Molecular FormulaC49H82N4
Molecular Weight727.22 g/mol
Exact Mass726.65
IUPAC NameN-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
SMILESC=C(C)/C(C)=C/C(=N/C)C(=C/C(C)=C1CCC1)/N=C(C(\C)=C/C(=C\C)N1CCC(N(C)CCC2CCC2)CC1)/C(C)CC.CCC/C=C(/C)C(C)CC
InChIInChI=1S/C39H62N4.C10H20/c1-11-29(5)39(41-38(27-31(7)34-17-14-18-34)37(40-9)26-30(6)28(3)4)32(8)25-35(12-2)43-23-20-36(21-24-43)42(10)22-19-33-15-13-16-33;1-5-7-8-10(4)9(3)6-2/h12,25-27,29,33,36H,3,11,13-24H2,1-2,4-10H3;8-9H,5-7H2,1-4H3/b30-26+,32-25-,35-12+,38-27-,40-37-,41-39+;10-8-
InChIKeyGTDWSFSEOVZGOB-PONNNNFGSA-N
XLogP13.67
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.22
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene?
The IUPAC name of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene (CID 142510949) is N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene.
What is the SMILES notation for N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene?
The canonical SMILES for N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene is C=C(C)/C(C)=C/C(=N/C)C(=C/C(C)=C1CCC1)/N=C(C(\C)=C/C(=C\C)N1CCC(N(C)CCC2CCC2)CC1)/C(C)CC.CCC/C=C(/C)C(C)CC.
What is the InChIKey of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene?
The InChIKey is GTDWSFSEOVZGOB-PONNNNFGSA-N. The full InChI is InChI=1S/C39H62N4.C10H20/c1-11-29(5)39(41-38(27-31(7)34-17-14-18-34)37(40-9)26-30(6)28(3)4)32(8)25-35(12-2)43-23-20-36(21-24-43)42(10)22-19-33-15-13-16-33;1-5-7-8-10(4)9(3)6-2/h12,25-27,29,33,36H,3,11,13-24H2,1-2,4-10H3;8-9H,5-7H2,1-4H3/b30-26+,32-25-,35-12+,38-27-,40-37-,41-39+;10-8-.
What are the key properties of N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene?
N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene has a molecular weight of 727.22 g/mol, XLogP of 13.67, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclobutylethyl)-1-[(2E,4Z)-6-[(3Z,6E)-2-cyclobutylidene-7,8-dimethyl-5-methyliminonona-3,6,8-trien-4-yl]imino-5,7-dimethylnona-2,4-dien-3-yl]-N-methylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene is sourced from PubChem (CID 142510949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).