N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide

C18H48Br5N5 — CID 158407936

IUPACN,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
SMILESBr.Br.Br.Br.Br.CCNCCCN(CCCN)CCCCCCCNCCCN
InChIInChI=1S/C18H43N5.5BrH/c1-2-21-15-10-18-23(17-9-12-20)16-7-5-3-4-6-13-22-14-8-11-19;;;;;/h21-22H,2-20H2,1H3;5*1H
InChIKeyZKPFOLYKHHJQGL-UHFFFAOYSA-N
MW734.14 g/mol
LogP4.42
Rot. Bonds19

About N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide

N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide (PubChem CID 158407936) has the molecular formula C18H48Br5N5 and a molecular weight of 734.14 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide.

Molecular Properties

Compound NameN,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
PubChem CID158407936
Molecular FormulaC18H48Br5N5
Molecular Weight734.14 g/mol
Exact Mass728.98
IUPAC NameN,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
SMILESBr.Br.Br.Br.Br.CCNCCCN(CCCN)CCCCCCCNCCCN
InChIInChI=1S/C18H43N5.5BrH/c1-2-21-15-10-18-23(17-9-12-20)16-7-5-3-4-6-13-22-14-8-11-19;;;;;/h21-22H,2-20H2,1H3;5*1H
InChIKeyZKPFOLYKHHJQGL-UHFFFAOYSA-N
XLogP4.42
TPSA79.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500734.14
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine
CID 58309879
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N'-(3-aminopropyl)-N-[3-(cycloheptylmethylamino)propyl]-N'-[3-(ethylamino)propyl]heptane-1,7-diamine
CID 58965158
N'-[3-[3-(ethylamino)propylamino]propyl]pentane-1,5-diamine;tetrahydrobromide
CID 162339984
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-(3-aminopropyl)-N-propylbutane-1,4-diamine;N-[3-[3-(ethylamino)propyl-[3-(nonylsulfonylamino)propyl]amino]propyl]nonane-1-sulfonamide
CID 158628684
ethane;N'-[4-(ethylamino)butyl]-N'-methylbutane-1,4-diamine;molecular hydrogen
CID 145215099
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
N-(3-aminopropyl)-N',N'-dimethylhexane-1,6-diamine
CID 23461237
N,N,N',N'-tetrakis[3-[bis[3-(dodecylamino)propyl]amino]propyl]butane-1,4-diamine
CID 102324687

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide?
The IUPAC name of N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide (CID 158407936) is N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide.
What is the SMILES notation for N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide?
The canonical SMILES for N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide is Br.Br.Br.Br.Br.CCNCCCN(CCCN)CCCCCCCNCCCN.
What is the InChIKey of N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide?
The InChIKey is ZKPFOLYKHHJQGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H43N5.5BrH/c1-2-21-15-10-18-23(17-9-12-20)16-7-5-3-4-6-13-22-14-8-11-19;;;;;/h21-22H,2-20H2,1H3;5*1H.
What are the key properties of N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide?
N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide has a molecular weight of 734.14 g/mol, XLogP of 4.42, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide is sourced from PubChem (CID 158407936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).