(3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol

C22H40N2O2 — CID 143271702

IUPAC(3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol
SMILESC=C(C)N(C)C(/C=C\C(=C/C)C(O)CN(CCC)[C@@H](C)CO)=C(/C)CC
InChIInChI=1S/C22H40N2O2/c1-9-14-24(19(7)16-25)15-22(26)20(11-3)12-13-21(18(6)10-2)23(8)17(4)5/h11-13,19,22,25-26H,4,9-10,14-16H2,1-3,5-8H3/b13-12-,20-11+,21-18-/t19-,22?/m0/s1
InChIKeyPHAWCKWGMJGIBI-KMTHUZEFSA-N
MW364.57 g/mol
LogP4.09
Rot. Bonds12

About (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol

(3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol (PubChem CID 143271702) has the molecular formula C22H40N2O2 and a molecular weight of 364.57 g/mol. Its IUPAC name is (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol.

Molecular Properties

Compound Name(3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol
PubChem CID143271702
Molecular FormulaC22H40N2O2
Molecular Weight364.57 g/mol
Exact Mass364.31
IUPAC Name(3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol
SMILESC=C(C)N(C)C(/C=C\C(=C/C)C(O)CN(CCC)[C@@H](C)CO)=C(/C)CC
InChIInChI=1S/C22H40N2O2/c1-9-14-24(19(7)16-25)15-22(26)20(11-3)12-13-21(18(6)10-2)23(8)17(4)5/h11-13,19,22,25-26H,4,9-10,14-16H2,1-3,5-8H3/b13-12-,20-11+,21-18-/t19-,22?/m0/s1
InChIKeyPHAWCKWGMJGIBI-KMTHUZEFSA-N
XLogP4.09
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(Diethylamino)-6-methylidenecyclohexa-2,4-dien-1-ol
CID 140336039
(2S,3E)-3-ethenyl-1-[methyl(propan-2-yl)amino]hexa-3,5-dien-2-ol
CID 143492500
Ethane;[6-[ethyl-[3-[methyl(2-propoxyethyl)amino]butyl]amino]cyclohepta-1,3,6-trien-1-yl]methanol
CID 144440632
4,5-Bis(ethenyl)-2-ethyl-1-methyl-2,3-dihydropyrrol-3-ol;ethane
CID 144527631
(3E)-3-(1-aminoethenyl)-5-[2-methoxyethyl(methyl)amino]hexa-3,5-dien-2-ol;ethane
CID 145528499
[3-(Dibutylamino)-6-hydroxycyclohexa-2,4-dien-1-ylidene]methanone
CID 175286536
[6-[Ethyl-[3-[methyl(2-propoxyethyl)amino]butyl]amino]cyclohepta-1,3,6-trien-1-yl]methanol
CID 144440633
4,5-Bis(ethenyl)-2-ethyl-1-methyl-2,3-dihydropyrrol-3-ol
CID 144527632
(3E)-3-(1-aminoethenyl)-5-[2-methoxyethyl(methyl)amino]hexa-3,5-dien-2-ol
CID 145528500

Frequently Asked Questions

What is the IUPAC name of (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol?
The IUPAC name of (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol (CID 143271702) is (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol.
What is the SMILES notation for (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol?
The canonical SMILES for (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol is C=C(C)N(C)C(/C=C\C(=C/C)C(O)CN(CCC)[C@@H](C)CO)=C(/C)CC.
What is the InChIKey of (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol?
The InChIKey is PHAWCKWGMJGIBI-KMTHUZEFSA-N. The full InChI is InChI=1S/C22H40N2O2/c1-9-14-24(19(7)16-25)15-22(26)20(11-3)12-13-21(18(6)10-2)23(8)17(4)5/h11-13,19,22,25-26H,4,9-10,14-16H2,1-3,5-8H3/b13-12-,20-11+,21-18-/t19-,22?/m0/s1.
What are the key properties of (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol?
(3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol has a molecular weight of 364.57 g/mol, XLogP of 4.09, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,6Z)-3-ethylidene-1-[[(2S)-1-hydroxypropan-2-yl]-propylamino]-7-methyl-6-[methyl(prop-1-en-2-yl)amino]nona-4,6-dien-2-ol is sourced from PubChem (CID 143271702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).