(E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine

C38H57N5 — CID 66810162

IUPAC(E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(/C=C/N(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C38H57N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-42(33-36-24-17-20-27-39-36)31-32-43(34-37-25-18-21-28-40-37)35-38-26-19-22-29-41-38/h17-22,24-29,31-32H,2-16,23,30,33-35H2,1H3/b32-31+
InChIKeyOCTNMQFPKREVIV-QNEJGDQOSA-N
MW583.91 g/mol
LogP10.11
Rot. Bonds25

About (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine

(E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine (PubChem CID 66810162) has the molecular formula C38H57N5 and a molecular weight of 583.91 g/mol. Its IUPAC name is (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine.

Molecular Properties

Compound Name(E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine
PubChem CID66810162
Molecular FormulaC38H57N5
Molecular Weight583.91 g/mol
Exact Mass583.46
IUPAC Name(E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine
SMILESCCCCCCCCCCCCCCCCCCN(/C=C/N(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C38H57N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-42(33-36-24-17-20-27-39-36)31-32-43(34-37-25-18-21-28-40-37)35-38-26-19-22-29-41-38/h17-22,24-29,31-32H,2-16,23,30,33-35H2,1H3/b32-31+
InChIKeyOCTNMQFPKREVIV-QNEJGDQOSA-N
XLogP10.11
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.91
LogP ≤ 510.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N,N,N',N'-tetrakis(pyridin-2-ylmethyl)ethene-1,2-diamine
CID 22115004
N-pentyl-N-(pyridin-2-ylmethyl)acetamide
CID 46206176
2-undecylpyridine
CID 66882765
2-tetradecylpyridine;hydrochloride
CID 45489746
2-hexadecylpyridine;hydrate
CID 141211108
(2S)-2-[dodecyl(pyridin-2-ylmethyl)amino]-2-phenylethanol
CID 11741478
1-(4-dodecylphenyl)-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 70525821
azanium;2-tetradecylpyridine;bromide
CID 157411341
1-chlorotetradecane;2-ethylpyridine
CID 160860410
N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine
CID 66810165
chromium;2-pentylpyridine;hydrochloride
CID 175220071
N-(pyridin-2-ylmethyl)-N-(1H-pyrrol-2-ylmethyl)butan-1-amine
CID 15433725

Frequently Asked Questions

What is the IUPAC name of (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine?
The IUPAC name of (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine (CID 66810162) is (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine.
What is the SMILES notation for (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine?
The canonical SMILES for (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine is CCCCCCCCCCCCCCCCCCN(/C=C/N(Cc1ccccn1)Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine?
The InChIKey is OCTNMQFPKREVIV-QNEJGDQOSA-N. The full InChI is InChI=1S/C38H57N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-30-42(33-36-24-17-20-27-39-36)31-32-43(34-37-25-18-21-28-40-37)35-38-26-19-22-29-41-38/h17-22,24-29,31-32H,2-16,23,30,33-35H2,1H3/b32-31+.
What are the key properties of (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine?
(E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine has a molecular weight of 583.91 g/mol, XLogP of 10.11, 25 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-octadecyl-N,N',N'-tris(pyridin-2-ylmethyl)ethene-1,2-diamine is sourced from PubChem (CID 66810162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).