6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol

C25H36N2O3 — CID 139542245

IUPAC6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol
SMILESC=C/C=C(O)\C(=C/C)CN(CCNC/C(C=C)=C(\O)C=C)CC1=CCC(C)C=C1O
InChIInChI=1S/C25H36N2O3/c1-6-10-24(29)21(8-3)17-27(18-22-12-11-19(5)15-25(22)30)14-13-26-16-20(7-2)23(28)9-4/h6-10,12,15,19,26,28-30H,1-2,4,11,13-14,16-18H2,3,5H3/b21-8-,23-20-,24-10+
InChIKeyBPFTYFVRPPGOGQ-RRFGGKIOSA-N
MW412.57 g/mol
LogP5.04
Rot. Bonds13

About 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol

6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol (PubChem CID 139542245) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol
PubChem CID139542245
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol
SMILESC=C/C=C(O)\C(=C/C)CN(CCNC/C(C=C)=C(\O)C=C)CC1=CCC(C)C=C1O
InChIInChI=1S/C25H36N2O3/c1-6-10-24(29)21(8-3)17-27(18-22-12-11-19(5)15-25(22)30)14-13-26-16-20(7-2)23(28)9-4/h6-10,12,15,19,26,28-30H,1-2,4,11,13-14,16-18H2,3,5H3/b21-8-,23-20-,24-10+
InChIKeyBPFTYFVRPPGOGQ-RRFGGKIOSA-N
XLogP5.04
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol (CID 139542245) is 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol is C=C/C=C(O)\C(=C/C)CN(CCNC/C(C=C)=C(\O)C=C)CC1=CCC(C)C=C1O.
What is the InChIKey of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is BPFTYFVRPPGOGQ-RRFGGKIOSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-6-10-24(29)21(8-3)17-27(18-22-12-11-19(5)15-25(22)30)14-13-26-16-20(7-2)23(28)9-4/h6-10,12,15,19,26,28-30H,1-2,4,11,13-14,16-18H2,3,5H3/b21-8-,23-20-,24-10+.
What are the key properties of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 412.57 g/mol, XLogP of 5.04, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]amino]ethyl-[(2Z,3E)-2-ethylidene-3-hydroxyhexa-3,5-dienyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 139542245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).