(6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne

C38H68N2O — CID 142619026

IUPAC(6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne
SMILESC#CC.C=C1C=CC(CC(CC)NCCCC=C(/C=C(CC)\C(C)=C/C)CC)=C(/C(=C\C)OC)N1.CC.CC.CC
InChIInChI=1S/C29H46N2O.C3H4.3C2H6/c1-9-22(6)25(11-3)20-24(10-2)16-14-15-19-30-27(12-4)21-26-18-17-23(7)31-29(26)28(13-5)32-8;1-3-2;3*1-2/h9,13,16-18,20,27,30-31H,7,10-12,14-15,19,21H2,1-6,8H3;1H,2H3;3*1-2H3/b22-9-,24-16?,25-20-,28-13+;;;;
InChIKeyCCGRNSSJBWPBDL-QNQOJRMVSA-N
MW568.98 g/mol
LogP11.36
Rot. Bonds14

About (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne

(6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne (PubChem CID 142619026) has the molecular formula C38H68N2O and a molecular weight of 568.98 g/mol. Its IUPAC name is (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne.

Molecular Properties

Compound Name(6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne
PubChem CID142619026
Molecular FormulaC38H68N2O
Molecular Weight568.98 g/mol
Exact Mass568.53
IUPAC Name(6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne
SMILESC#CC.C=C1C=CC(CC(CC)NCCCC=C(/C=C(CC)\C(C)=C/C)CC)=C(/C(=C\C)OC)N1.CC.CC.CC
InChIInChI=1S/C29H46N2O.C3H4.3C2H6/c1-9-22(6)25(11-3)20-24(10-2)16-14-15-19-30-27(12-4)21-26-18-17-23(7)31-29(26)28(13-5)32-8;1-3-2;3*1-2/h9,13,16-18,20,27,30-31H,7,10-12,14-15,19,21H2,1-6,8H3;1H,2H3;3*1-2H3/b22-9-,24-16?,25-20-,28-13+;;;;
InChIKeyCCGRNSSJBWPBDL-QNQOJRMVSA-N
XLogP11.36
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.98
LogP ≤ 511.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne?
The IUPAC name of (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne (CID 142619026) is (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne.
What is the SMILES notation for (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne?
The canonical SMILES for (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne is C#CC.C=C1C=CC(CC(CC)NCCCC=C(/C=C(CC)\C(C)=C/C)CC)=C(/C(=C\C)OC)N1.CC.CC.CC.
What is the InChIKey of (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne?
The InChIKey is CCGRNSSJBWPBDL-QNQOJRMVSA-N. The full InChI is InChI=1S/C29H46N2O.C3H4.3C2H6/c1-9-22(6)25(11-3)20-24(10-2)16-14-15-19-30-27(12-4)21-26-18-17-23(7)31-29(26)28(13-5)32-8;1-3-2;3*1-2/h9,13,16-18,20,27,30-31H,7,10-12,14-15,19,21H2,1-6,8H3;1H,2H3;3*1-2H3/b22-9-,24-16?,25-20-,28-13+;;;;.
What are the key properties of (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne?
(6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne has a molecular weight of 568.98 g/mol, XLogP of 11.36, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,8Z)-5,7-diethyl-N-[1-[2-[(E)-1-methoxyprop-1-enyl]-6-methylidene-1H-pyridin-3-yl]butan-2-yl]-8-methyldeca-4,6,8-trien-1-amine;ethane;prop-1-yne is sourced from PubChem (CID 142619026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).