ethane;tetrakis(heptane);bis(propane-1,3-diamine)

C38H96N4 — CID 160550641

IUPACethane;tetrakis(heptane);bis(propane-1,3-diamine)
SMILESCC.CC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.NCCCN.NCCCN
InChIInChI=1S/4C7H16.2C3H10N2.2C2H6/c4*1-3-5-7-6-4-2;2*4-2-1-3-5;2*1-2/h4*3-7H2,1-2H3;2*1-5H2;2*1-2H3
InChIKeyQYAFJDWKWKMXRM-UHFFFAOYSA-N
MW609.21 g/mol
LogP12.55
Rot. Bonds20

About ethane;tetrakis(heptane);bis(propane-1,3-diamine)

ethane;tetrakis(heptane);bis(propane-1,3-diamine) (PubChem CID 160550641) has the molecular formula C38H96N4 and a molecular weight of 609.21 g/mol. Its IUPAC name is ethane;tetrakis(heptane);bis(propane-1,3-diamine).

Molecular Properties

Compound Nameethane;tetrakis(heptane);bis(propane-1,3-diamine)
PubChem CID160550641
Molecular FormulaC38H96N4
Molecular Weight609.21 g/mol
Exact Mass608.76
IUPAC Nameethane;tetrakis(heptane);bis(propane-1,3-diamine)
SMILESCC.CC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.NCCCN.NCCCN
InChIInChI=1S/4C7H16.2C3H10N2.2C2H6/c4*1-3-5-7-6-4-2;2*4-2-1-3-5;2*1-2/h4*3-7H2,1-2H3;2*1-5H2;2*1-2H3
InChIKeyQYAFJDWKWKMXRM-UHFFFAOYSA-N
XLogP12.55
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.21
LogP ≤ 512.55
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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Related Compounds

ethane;heptane;propane-1,3-diamine
CID 157305381
tridecan-1-amine;undecan-1-amine
CID 23045943
butane-1,4-diamine;hexan-1-amine
CID 162097736
decan-1-amine;hexan-1-amine
CID 162216125
hexacosan-1-amine
CID 14550481
dotetracontan-1-amine
CID 14550497
tetracosan-1-amine;hydrobromide
CID 175600580
decane;decane-1,10-diamine;methanediamine
CID 158649191
octadecan-1-amine;titanium
CID 174493472
octadecan-1-amine;trihydrochloride
CID 175177898
nonan-1-amine;dihydrate
CID 174770026
copper;hexan-1-amine
CID 87269039

Frequently Asked Questions

What is the IUPAC name of ethane;tetrakis(heptane);bis(propane-1,3-diamine)?
The IUPAC name of ethane;tetrakis(heptane);bis(propane-1,3-diamine) (CID 160550641) is ethane;tetrakis(heptane);bis(propane-1,3-diamine).
What is the SMILES notation for ethane;tetrakis(heptane);bis(propane-1,3-diamine)?
The canonical SMILES for ethane;tetrakis(heptane);bis(propane-1,3-diamine) is CC.CC.CCCCCCC.CCCCCCC.CCCCCCC.CCCCCCC.NCCCN.NCCCN.
What is the InChIKey of ethane;tetrakis(heptane);bis(propane-1,3-diamine)?
The InChIKey is QYAFJDWKWKMXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C7H16.2C3H10N2.2C2H6/c4*1-3-5-7-6-4-2;2*4-2-1-3-5;2*1-2/h4*3-7H2,1-2H3;2*1-5H2;2*1-2H3.
What are the key properties of ethane;tetrakis(heptane);bis(propane-1,3-diamine)?
ethane;tetrakis(heptane);bis(propane-1,3-diamine) has a molecular weight of 609.21 g/mol, XLogP of 12.55, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tetrakis(heptane);bis(propane-1,3-diamine) is sourced from PubChem (CID 160550641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).