2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine

C29H55N5 — CID 123948674

IUPAC2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine
SMILESCC=C1CCC(C=C(CCC(/C=N/C)CCCCC(C)NC(C)(C)CN)C(CC)CC)=NC1N
InChIInChI=1S/C29H55N5/c1-8-24(9-2)26(19-27-18-17-25(10-3)28(31)33-27)16-15-23(20-32-7)14-12-11-13-22(4)34-29(5,6)21-30/h10,19-20,22-24,28,34H,8-9,11-18,21,30-31H2,1-7H3/b25-10?,26-19?,32-20+
InChIKeyMKVSLCASEPECAR-UHORFKGSSA-N
MW473.79 g/mol
LogP6.19
Rot. Bonds16

About 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine

2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine (PubChem CID 123948674) has the molecular formula C29H55N5 and a molecular weight of 473.79 g/mol. Its IUPAC name is 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine
PubChem CID123948674
Molecular FormulaC29H55N5
Molecular Weight473.79 g/mol
Exact Mass473.45
IUPAC Name2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine
SMILESCC=C1CCC(C=C(CCC(/C=N/C)CCCCC(C)NC(C)(C)CN)C(CC)CC)=NC1N
InChIInChI=1S/C29H55N5/c1-8-24(9-2)26(19-27-18-17-25(10-3)28(31)33-27)16-15-23(20-32-7)14-12-11-13-22(4)34-29(5,6)21-30/h10,19-20,22-24,28,34H,8-9,11-18,21,30-31H2,1-7H3/b25-10?,26-19?,32-20+
InChIKeyMKVSLCASEPECAR-UHORFKGSSA-N
XLogP6.19
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.79
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine with MolForge

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Related Compounds

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4-Tert-butyl-2-(4-tert-butyl-1,2,3,6-tetrahydropyridin-6-yl)-2,3,4,5-tetrahydropyridine
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5-Cycloundec-5-en-1-yl-1,4-diazacycloundec-11-ene
CID 70378160
6-[amino-(2-methyl-2,5-dihydro-1H-pyrrol-3-yl)methyl]-N-(4-methyl-2-propylpentyl)-2,3-dihydropyridin-2-amine
CID 90944264
N-methyl-7-[4-(4-methylhexyl)-2H-pyrrol-2-yl]heptan-2-amine
CID 123270462
4,7-Dimethyl-1,2,4a,6a,10a,10b-hexahydro-1,10-phenanthroline
CID 22958195

Frequently Asked Questions

What is the IUPAC name of 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine?
The IUPAC name of 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine (CID 123948674) is 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine?
The canonical SMILES for 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine is CC=C1CCC(C=C(CCC(/C=N/C)CCCCC(C)NC(C)(C)CN)C(CC)CC)=NC1N.
What is the InChIKey of 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine?
The InChIKey is MKVSLCASEPECAR-UHORFKGSSA-N. The full InChI is InChI=1S/C29H55N5/c1-8-24(9-2)26(19-27-18-17-25(10-3)28(31)33-27)16-15-23(20-32-7)14-12-11-13-22(4)34-29(5,6)21-30/h10,19-20,22-24,28,34H,8-9,11-18,21,30-31H2,1-7H3/b25-10?,26-19?,32-20+.
What are the key properties of 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine?
2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine has a molecular weight of 473.79 g/mol, XLogP of 6.19, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[10-[(2-amino-3-ethylidene-4,5-dihydro-2H-pyridin-6-yl)methylidene]-11-ethyl-7-(methyliminomethyl)tridecan-2-yl]-2-methylpropane-1,2-diamine is sourced from PubChem (CID 123948674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).