(3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane

C21H38N2O — CID 170578257

IUPAC(3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane
SMILESC=C/C=C(C(=C)O)/C(N)=C/C(=C/CC)/C(N)=C\C(C)C.CC.CC
InChIInChI=1S/C17H26N2O.2C2H6/c1-6-8-14(16(18)10-12(3)4)11-17(19)15(9-7-2)13(5)20;2*1-2/h7-12,20H,2,5-6,18-19H2,1,3-4H3;2*1-2H3/b14-8-,15-9+,16-10+,17-11-;;
InChIKeyUZCJETSFOPAKCX-WMFRJVKWSA-N
MW334.55 g/mol
LogP5.90
Rot. Bonds7

About (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane

(3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane (PubChem CID 170578257) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane.

Molecular Properties

Compound Name(3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane
PubChem CID170578257
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name(3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane
SMILESC=C/C=C(C(=C)O)/C(N)=C/C(=C/CC)/C(N)=C\C(C)C.CC.CC
InChIInChI=1S/C17H26N2O.2C2H6/c1-6-8-14(16(18)10-12(3)4)11-17(19)15(9-7-2)13(5)20;2*1-2/h7-12,20H,2,5-6,18-19H2,1,3-4H3;2*1-2H3/b14-8-,15-9+,16-10+,17-11-;;
InChIKeyUZCJETSFOPAKCX-WMFRJVKWSA-N
XLogP5.90
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane?
The IUPAC name of (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane (CID 170578257) is (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane.
What is the SMILES notation for (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane?
The canonical SMILES for (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane is C=C/C=C(C(=C)O)/C(N)=C/C(=C/CC)/C(N)=C\C(C)C.CC.CC.
What is the InChIKey of (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane?
The InChIKey is UZCJETSFOPAKCX-WMFRJVKWSA-N. The full InChI is InChI=1S/C17H26N2O.2C2H6/c1-6-8-14(16(18)10-12(3)4)11-17(19)15(9-7-2)13(5)20;2*1-2/h7-12,20H,2,5-6,18-19H2,1,3-4H3;2*1-2H3/b14-8-,15-9+,16-10+,17-11-;;.
What are the key properties of (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane?
(3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane has a molecular weight of 334.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z,6Z,7E)-4,7-diamino-9-methyl-3-prop-2-enylidene-6-propylidenedeca-1,4,7-trien-2-ol;ethane is sourced from PubChem (CID 170578257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).