N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine

C12H21N7 — CID 23422522

IUPACN'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESc1ncc(CNCCNCCNCc2cnc[nH]2)[nH]1
InChIInChI=1S/C12H21N7/c1(3-14-5-11-7-16-9-18-11)13-2-4-15-6-12-8-17-10-19-12/h7-10,13-15H,1-6H2,(H,16,18)(H,17,19)
InChIKeyCQWFUFULBNSFNO-UHFFFAOYSA-N
MW263.35 g/mol
LogP-0.40
Rot. Bonds10

About N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine

N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine (PubChem CID 23422522) has the molecular formula C12H21N7 and a molecular weight of 263.35 g/mol. Its IUPAC name is N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine
PubChem CID23422522
Molecular FormulaC12H21N7
Molecular Weight263.35 g/mol
Exact Mass263.19
IUPAC NameN'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine
SMILESc1ncc(CNCCNCCNCc2cnc[nH]2)[nH]1
InChIInChI=1S/C12H21N7/c1(3-14-5-11-7-16-9-18-11)13-2-4-15-6-12-8-17-10-19-12/h7-10,13-15H,1-6H2,(H,16,18)(H,17,19)
InChIKeyCQWFUFULBNSFNO-UHFFFAOYSA-N
XLogP-0.40
TPSA93.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.35
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
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'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine (CID 23422522) is N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine is c1ncc(CNCCNCCNCc2cnc[nH]2)[nH]1.
What is the InChIKey of N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is CQWFUFULBNSFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N7/c1(3-14-5-11-7-16-9-18-11)13-2-4-15-6-12-8-17-10-19-12/h7-10,13-15H,1-6H2,(H,16,18)(H,17,19).
What are the key properties of N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine?
N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 263.35 g/mol, XLogP of -0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-imidazol-5-ylmethyl)-N-[2-(1H-imidazol-5-ylmethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 23422522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).