N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine

C26H47N3 — CID 154953741

IUPACN'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine
SMILESC=CC(C)(C)CCCCN(CCNC)CC1=C(C(=C)CCC)CCC(C(=C)C)N1
InChIInChI=1S/C26H47N3/c1-9-13-22(5)23-14-15-24(21(3)4)28-25(23)20-29(19-17-27-8)18-12-11-16-26(6,7)10-2/h10,24,27-28H,2-3,5,9,11-20H2,1,4,6-8H3
InChIKeyGAFBUDSUFGDYDH-UHFFFAOYSA-N
MW401.68 g/mol
LogP5.83
Rot. Bonds15

About N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine

N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine (PubChem CID 154953741) has the molecular formula C26H47N3 and a molecular weight of 401.68 g/mol. Its IUPAC name is N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine
PubChem CID154953741
Molecular FormulaC26H47N3
Molecular Weight401.68 g/mol
Exact Mass401.38
IUPAC NameN'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine
SMILESC=CC(C)(C)CCCCN(CCNC)CC1=C(C(=C)CCC)CCC(C(=C)C)N1
InChIInChI=1S/C26H47N3/c1-9-13-22(5)23-14-15-24(21(3)4)28-25(23)20-29(19-17-27-8)18-12-11-16-26(6,7)10-2/h10,24,27-28H,2-3,5,9,11-20H2,1,4,6-8H3
InChIKeyGAFBUDSUFGDYDH-UHFFFAOYSA-N
XLogP5.83
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.68
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine?
The IUPAC name of N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine (CID 154953741) is N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine is C=CC(C)(C)CCCCN(CCNC)CC1=C(C(=C)CCC)CCC(C(=C)C)N1.
What is the InChIKey of N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine?
The InChIKey is GAFBUDSUFGDYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47N3/c1-9-13-22(5)23-14-15-24(21(3)4)28-25(23)20-29(19-17-27-8)18-12-11-16-26(6,7)10-2/h10,24,27-28H,2-3,5,9,11-20H2,1,4,6-8H3.
What are the key properties of N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine?
N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine has a molecular weight of 401.68 g/mol, XLogP of 5.83, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5,5-dimethylhept-6-enyl)-N-methyl-N'-[(5-pent-1-en-2-yl-2-prop-1-en-2-yl-1,2,3,4-tetrahydropyridin-6-yl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 154953741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).