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

C31H46N2O3 — CID 139542207

IUPAC6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol
SMILESC=C/C(O)=C(\C=C)CN(CCN(CC1=CCC(C)C=C1O)CC(/C=C\C)=C/C)CC(=C/C)/C(O)=C\C
InChIInChI=1S/C31H46N2O3/c1-8-14-25(9-2)20-32(23-28-16-15-24(7)19-31(28)36)17-18-33(21-26(10-3)29(34)12-5)22-27(11-4)30(35)13-6/h8-14,16,19,24,34-36H,3,5,15,17-18,20-23H2,1-2,4,6-7H3/b14-8-,25-9+,27-11-,29-26-,30-13+
InChIKeyQNCRIUJBTRMSDN-MZTBNEJSSA-N
MW494.72 g/mol
LogP7.11
Rot. Bonds15

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

6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol (PubChem CID 139542207) has the molecular formula C31H46N2O3 and a molecular weight of 494.72 g/mol. Its IUPAC name is 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol
PubChem CID139542207
Molecular FormulaC31H46N2O3
Molecular Weight494.72 g/mol
Exact Mass494.35
IUPAC Name6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol
SMILESC=C/C(O)=C(\C=C)CN(CCN(CC1=CCC(C)C=C1O)CC(/C=C\C)=C/C)CC(=C/C)/C(O)=C\C
InChIInChI=1S/C31H46N2O3/c1-8-14-25(9-2)20-32(23-28-16-15-24(7)19-31(28)36)17-18-33(21-26(10-3)29(34)12-5)22-27(11-4)30(35)13-6/h8-14,16,19,24,34-36H,3,5,15,17-18,20-23H2,1-2,4,6-7H3/b14-8-,25-9+,27-11-,29-26-,30-13+
InChIKeyQNCRIUJBTRMSDN-MZTBNEJSSA-N
XLogP7.11
TPSA67.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
The IUPAC name of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol (CID 139542207) is 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]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]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
The canonical SMILES for 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol is C=C/C(O)=C(\C=C)CN(CCN(CC1=CCC(C)C=C1O)CC(/C=C\C)=C/C)CC(=C/C)/C(O)=C\C.
What is the InChIKey of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
The InChIKey is QNCRIUJBTRMSDN-MZTBNEJSSA-N. The full InChI is InChI=1S/C31H46N2O3/c1-8-14-25(9-2)20-32(23-28-16-15-24(7)19-31(28)36)17-18-33(21-26(10-3)29(34)12-5)22-27(11-4)30(35)13-6/h8-14,16,19,24,34-36H,3,5,15,17-18,20-23H2,1-2,4,6-7H3/b14-8-,25-9+,27-11-,29-26-,30-13+.
What are the key properties of 6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol?
6-[[2-[[(2Z)-2-ethenyl-3-hydroxypenta-2,4-dienyl]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol has a molecular weight of 494.72 g/mol, XLogP of 7.11, 15 rotatable bonds, 3 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]-[(E,2Z)-2-ethylidene-3-hydroxypent-3-enyl]amino]ethyl-[(Z,2E)-2-ethylidenepent-3-enyl]amino]methyl]-3-methylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 139542207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).