N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane

C35H62N2O4 — CID 142099494

IUPACN-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane
SMILESC/C1=C/CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C(=O)CC1.C/C=C\C(=C\C)\N=C(/C)CCC.CCC
InChIInChI=1S/C21H35NO4.C11H19N.C3H8/c1-14-8-7-11-22(6)19(25)13-18(24)21(4,5)20(26)16(3)12-15(2)17(23)10-9-14;1-5-8-10(4)12-11(7-3)9-6-2;1-3-2/h8,15-16,18,24H,7,9-13H2,1-6H3;6-7,9H,5,8H2,1-4H3;3H2,1-2H3/b14-8-;9-6-,11-7-,12-10+;/t15-,16?,18+;;/m1../s1
InChIKeyXNXSJYPXZLFANM-CSVNZYRISA-N
MW574.89 g/mol
LogP8.30
Rot. Bonds4

About N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane

N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane (PubChem CID 142099494) has the molecular formula C35H62N2O4 and a molecular weight of 574.89 g/mol. Its IUPAC name is N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane.

Molecular Properties

Compound NameN-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane
PubChem CID142099494
Molecular FormulaC35H62N2O4
Molecular Weight574.89 g/mol
Exact Mass574.47
IUPAC NameN-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane
SMILESC/C1=C/CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C(=O)CC1.C/C=C\C(=C\C)\N=C(/C)CCC.CCC
InChIInChI=1S/C21H35NO4.C11H19N.C3H8/c1-14-8-7-11-22(6)19(25)13-18(24)21(4,5)20(26)16(3)12-15(2)17(23)10-9-14;1-5-8-10(4)12-11(7-3)9-6-2;1-3-2/h8,15-16,18,24H,7,9-13H2,1-6H3;6-7,9H,5,8H2,1-4H3;3H2,1-2H3/b14-8-;9-6-,11-7-,12-10+;/t15-,16?,18+;;/m1../s1
InChIKeyXNXSJYPXZLFANM-CSVNZYRISA-N
XLogP8.30
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.89
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane?
The IUPAC name of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane (CID 142099494) is N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane.
What is the SMILES notation for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane?
The canonical SMILES for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane is C/C1=C/CCN(C)C(=O)C[C@H](O)C(C)(C)C(=O)C(C)C[C@@H](C)C(=O)CC1.C/C=C\C(=C\C)\N=C(/C)CCC.CCC.
What is the InChIKey of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane?
The InChIKey is XNXSJYPXZLFANM-CSVNZYRISA-N. The full InChI is InChI=1S/C21H35NO4.C11H19N.C3H8/c1-14-8-7-11-22(6)19(25)13-18(24)21(4,5)20(26)16(3)12-15(2)17(23)10-9-14;1-5-8-10(4)12-11(7-3)9-6-2;1-3-2/h8,15-16,18,24H,7,9-13H2,1-6H3;6-7,9H,5,8H2,1-4H3;3H2,1-2H3/b14-8-;9-6-,11-7-,12-10+;/t15-,16?,18+;;/m1../s1.
What are the key properties of N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane?
N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane has a molecular weight of 574.89 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,4Z)-hexa-2,4-dien-3-yl]pentan-2-imine;(4S,9R,13Z)-4-hydroxy-1,5,5,7,9,13-hexamethyl-1-azacyclohexadec-13-ene-2,6,10-trione;propane is sourced from PubChem (CID 142099494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).