N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride

C35H80Cl4N4O2 — CID 171357118

IUPACN'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride
SMILESCCCCCCCCCCCCCCCCCCOCC(CNCCCNCCCCNCCCNCC)OCC.Cl.Cl.Cl.Cl
InChIInChI=1S/C35H76N4O2.4ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-40-34-35(41-6-3)33-39-31-25-30-38-27-22-21-26-37-29-24-28-36-5-2;;;;/h35-39H,4-34H2,1-3H3;4*1H
InChIKeyMKTSKJYJTRQYEJ-UHFFFAOYSA-N
MW730.86 g/mol
LogP9.30
Rot. Bonds37

About N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride

N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride (PubChem CID 171357118) has the molecular formula C35H80Cl4N4O2 and a molecular weight of 730.86 g/mol. Its IUPAC name is N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride.

Molecular Properties

Compound NameN'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride
PubChem CID171357118
Molecular FormulaC35H80Cl4N4O2
Molecular Weight730.86 g/mol
Exact Mass728.50
IUPAC NameN'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride
SMILESCCCCCCCCCCCCCCCCCCOCC(CNCCCNCCCCNCCCNCC)OCC.Cl.Cl.Cl.Cl
InChIInChI=1S/C35H76N4O2.4ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-40-34-35(41-6-3)33-39-31-25-30-38-27-22-21-26-37-29-24-28-36-5-2;;;;/h35-39H,4-34H2,1-3H3;4*1H
InChIKeyMKTSKJYJTRQYEJ-UHFFFAOYSA-N
XLogP9.30
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 59.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihexadecoxypropyl)-N-[2-[2-(2,3-dihexadecoxypropylamino)ethylamino]ethyl]butane-1,4-diamine
CID 122684129
N-(3-decoxy-2-ethoxypropyl)formamide
CID 156583393
N'-(7,8-dihexadecoxyoctyl)-N-propylpropane-1,3-diamine
CID 158320310
N-ethyl-N'-hexadecylpropane-1,3-diamine
CID 46736046
N-ethyl-N'-octadecylpropane-1,3-diamine
CID 175605866
5-(2-butoxyethoxy)-N-ethylpentan-1-amine
CID 62456764
N-ethyltetradecan-1-amine;hydrochloride
CID 174740266
4-hexoxy-N-(2-methylpropyl)butan-1-amine
CID 62455139
2-hexoxy-3-methoxy-N-propylpropan-1-amine
CID 103227913
N-ethyl-5-(2-methylpentoxy)pentan-1-amine
CID 103285584
N-ethyl-4-(2-methylpropoxy)butan-1-amine
CID 62445495
1-(3-ethoxypropylamino)-3-octoxypropan-2-ol
CID 60634251

Frequently Asked Questions

What is the IUPAC name of N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride?
The IUPAC name of N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride (CID 171357118) is N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride.
What is the SMILES notation for N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride?
The canonical SMILES for N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride is CCCCCCCCCCCCCCCCCCOCC(CNCCCNCCCCNCCCNCC)OCC.Cl.Cl.Cl.Cl.
What is the InChIKey of N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride?
The InChIKey is MKTSKJYJTRQYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H76N4O2.4ClH/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-32-40-34-35(41-6-3)33-39-31-25-30-38-27-22-21-26-37-29-24-28-36-5-2;;;;/h35-39H,4-34H2,1-3H3;4*1H.
What are the key properties of N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride?
N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride has a molecular weight of 730.86 g/mol, XLogP of 9.30, 37 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(2-ethoxy-3-octadecoxypropyl)amino]propyl]-N-[3-(ethylamino)propyl]butane-1,4-diamine;tetrahydrochloride is sourced from PubChem (CID 171357118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).