N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine

C18H37N5 — CID 142401906

IUPACN-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCCn1cnc(CCN)c1
InChIInChI=1S/C18H37N5/c1-3-8-17(4-2)21-13-7-12-20-11-5-6-14-23-15-18(9-10-19)22-16-23/h15-17,20-21H,3-14,19H2,1-2H3
InChIKeyRATWVJBPWNNEHA-UHFFFAOYSA-N
MW323.53 g/mol
LogP2.31
Rot. Bonds15

About N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine

N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine (PubChem CID 142401906) has the molecular formula C18H37N5 and a molecular weight of 323.53 g/mol. Its IUPAC name is N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine
PubChem CID142401906
Molecular FormulaC18H37N5
Molecular Weight323.53 g/mol
Exact Mass323.30
IUPAC NameN-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine
SMILESCCCC(CC)NCCCNCCCCn1cnc(CCN)c1
InChIInChI=1S/C18H37N5/c1-3-8-17(4-2)21-13-7-12-20-11-5-6-14-23-15-18(9-10-19)22-16-23/h15-17,20-21H,3-14,19H2,1-2H3
InChIKeyRATWVJBPWNNEHA-UHFFFAOYSA-N
XLogP2.31
TPSA67.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine?
The IUPAC name of N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine (CID 142401906) is N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine.
What is the SMILES notation for N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine?
The canonical SMILES for N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine is CCCC(CC)NCCCNCCCCn1cnc(CCN)c1.
What is the InChIKey of N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine?
The InChIKey is RATWVJBPWNNEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5/c1-3-8-17(4-2)21-13-7-12-20-11-5-6-14-23-15-18(9-10-19)22-16-23/h15-17,20-21H,3-14,19H2,1-2H3.
What are the key properties of N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine?
N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine has a molecular weight of 323.53 g/mol, XLogP of 2.31, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-aminoethyl)imidazol-1-yl]butyl]-N'-hexan-3-ylpropane-1,3-diamine is sourced from PubChem (CID 142401906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).