(6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol

C25H42N2O — CID 143476756

IUPAC(6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol
SMILESC=C/C=C\C=C\C[C@@H](CC)CCC(C)CC(O)NC1=C/C(C)CCNC/C=C\1
InChIInChI=1S/C25H42N2O/c1-5-7-8-9-10-12-23(6-2)15-14-21(3)20-25(28)27-24-13-11-17-26-18-16-22(4)19-24/h5,7-11,13,19,21-23,25-28H,1,6,12,14-18,20H2,2-4H3/b8-7-,10-9+,13-11-,24-19+/t21?,22?,23-,25?/m1/s1
InChIKeySHOZTPXABJYDBY-MMKWIFKWSA-N
MW386.62 g/mol
LogP5.49
Rot. Bonds12

About (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol

(6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol (PubChem CID 143476756) has the molecular formula C25H42N2O and a molecular weight of 386.62 g/mol. Its IUPAC name is (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol.

Molecular Properties

Compound Name(6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol
PubChem CID143476756
Molecular FormulaC25H42N2O
Molecular Weight386.62 g/mol
Exact Mass386.33
IUPAC Name(6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol
SMILESC=C/C=C\C=C\C[C@@H](CC)CCC(C)CC(O)NC1=C/C(C)CCNC/C=C\1
InChIInChI=1S/C25H42N2O/c1-5-7-8-9-10-12-23(6-2)15-14-21(3)20-25(28)27-24-13-11-17-26-18-16-22(4)19-24/h5,7-11,13,19,21-23,25-28H,1,6,12,14-18,20H2,2-4H3/b8-7-,10-9+,13-11-,24-19+/t21?,22?,23-,25?/m1/s1
InChIKeySHOZTPXABJYDBY-MMKWIFKWSA-N
XLogP5.49
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.62
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol?
The IUPAC name of (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol (CID 143476756) is (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol.
What is the SMILES notation for (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol?
The canonical SMILES for (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol is C=C/C=C\C=C\C[C@@H](CC)CCC(C)CC(O)NC1=C/C(C)CCNC/C=C\1.
What is the InChIKey of (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol?
The InChIKey is SHOZTPXABJYDBY-MMKWIFKWSA-N. The full InChI is InChI=1S/C25H42N2O/c1-5-7-8-9-10-12-23(6-2)15-14-21(3)20-25(28)27-24-13-11-17-26-18-16-22(4)19-24/h5,7-11,13,19,21-23,25-28H,1,6,12,14-18,20H2,2-4H3/b8-7-,10-9+,13-11-,24-19+/t21?,22?,23-,25?/m1/s1.
What are the key properties of (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol?
(6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol has a molecular weight of 386.62 g/mol, XLogP of 5.49, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8E,10Z)-6-ethyl-3-methyl-1-[[(5E,7Z)-4-methyl-2,3,4,9-tetrahydro-1H-azonin-6-yl]amino]trideca-8,10,12-trien-1-ol is sourced from PubChem (CID 143476756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).