2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine

C19H38N4 — CID 91530227

IUPAC2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine
SMILESC=CC(CCC(CN)NCC(C)CCCCC(C)/N=C/C)N=C
InChIInChI=1S/C19H38N4/c1-6-18(21-5)12-13-19(14-20)23-15-16(3)10-8-9-11-17(4)22-7-2/h6-7,16-19,23H,1,5,8-15,20H2,2-4H3/b22-7+
InChIKeyKBLNZLKBCLJUMU-QPJQQBGISA-N
MW322.54 g/mol
LogP3.61
Rot. Bonds15

About 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine

2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine (PubChem CID 91530227) has the molecular formula C19H38N4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine.

Molecular Properties

Compound Name2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine
PubChem CID91530227
Molecular FormulaC19H38N4
Molecular Weight322.54 g/mol
Exact Mass322.31
IUPAC Name2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine
SMILESC=CC(CCC(CN)NCC(C)CCCCC(C)/N=C/C)N=C
InChIInChI=1S/C19H38N4/c1-6-18(21-5)12-13-19(14-20)23-15-16(3)10-8-9-11-17(4)22-7-2/h6-7,16-19,23H,1,5,8-15,20H2,2-4H3/b22-7+
InChIKeyKBLNZLKBCLJUMU-QPJQQBGISA-N
XLogP3.61
TPSA62.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

2-N,3-N-didodecyl-5-(2-ethylpyrrol-2-yl)pentane-1,2,3,4-tetramine
CID 57266613
5-Cycloundec-5-en-1-yl-1,4-diazacycloundec-11-ene
CID 70378160
4-ethenyl-2-N-ethyl-5-N-[2-methyl-3-(methylamino)dodecyl]hexane-1,2,5-triamine
CID 90819070
5-N-ethyl-5-[[3-(ethylamino)propylideneamino]methyl]-1-N,10-N-dimethyl-3-methylidenedecane-1,5,10-triamine
CID 123160559
N-(2-aminoethyl)-6-[5-(but-3-enylamino)-3-iminopentyl]-3-imino-10-propyldodecane-1,12-diamine
CID 156468430

Frequently Asked Questions

What is the IUPAC name of 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine?
The IUPAC name of 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine (CID 91530227) is 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine.
What is the SMILES notation for 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine?
The canonical SMILES for 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine is C=CC(CCC(CN)NCC(C)CCCCC(C)/N=C/C)N=C.
What is the InChIKey of 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine?
The InChIKey is KBLNZLKBCLJUMU-QPJQQBGISA-N. The full InChI is InChI=1S/C19H38N4/c1-6-18(21-5)12-13-19(14-20)23-15-16(3)10-8-9-11-17(4)22-7-2/h6-7,16-19,23H,1,5,8-15,20H2,2-4H3/b22-7+.
What are the key properties of 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine?
2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine has a molecular weight of 322.54 g/mol, XLogP of 3.61, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[7-(ethylideneamino)-2-methyloctyl]-5-(methylideneamino)hept-6-ene-1,2-diamine is sourced from PubChem (CID 91530227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).