3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide

C19H44Br4N4 — CID 162313018

IUPAC3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide
SMILESBr.Br.Br.Br.CC(CCNCCCNCCC(C)NCC1CC1)NCC1CC1
InChIInChI=1S/C19H40N4.4BrH/c1-16(22-14-18-4-5-18)8-12-20-10-3-11-21-13-9-17(2)23-15-19-6-7-19;;;;/h16-23H,3-15H2,1-2H3;4*1H
InChIKeyWAPJQGKPJVVSPH-UHFFFAOYSA-N
MW648.20 g/mol
LogP4.42
Rot. Bonds16

About 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide

3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide (PubChem CID 162313018) has the molecular formula C19H44Br4N4 and a molecular weight of 648.20 g/mol. Its IUPAC name is 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide.

Molecular Properties

Compound Name3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide
PubChem CID162313018
Molecular FormulaC19H44Br4N4
Molecular Weight648.20 g/mol
Exact Mass644.03
IUPAC Name3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide
SMILESBr.Br.Br.Br.CC(CCNCCCNCCC(C)NCC1CC1)NCC1CC1
InChIInChI=1S/C19H40N4.4BrH/c1-16(22-14-18-4-5-18)8-12-20-10-3-11-21-13-9-17(2)23-15-19-6-7-19;;;;/h16-23H,3-15H2,1-2H3;4*1H
InChIKeyWAPJQGKPJVVSPH-UHFFFAOYSA-N
XLogP4.42
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.20
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide?
The IUPAC name of 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide (CID 162313018) is 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide.
What is the SMILES notation for 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide?
The canonical SMILES for 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide is Br.Br.Br.Br.CC(CCNCCCNCCC(C)NCC1CC1)NCC1CC1.
What is the InChIKey of 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide?
The InChIKey is WAPJQGKPJVVSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N4.4BrH/c1-16(22-14-18-4-5-18)8-12-20-10-3-11-21-13-9-17(2)23-15-19-6-7-19;;;;/h16-23H,3-15H2,1-2H3;4*1H.
What are the key properties of 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide?
3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide has a molecular weight of 648.20 g/mol, XLogP of 4.42, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethyl)-1-N-[3-[3-(cyclopropylmethylamino)butylamino]propyl]butane-1,3-diamine;tetrahydrobromide is sourced from PubChem (CID 162313018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).