N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine

C62H126N2 — CID 123372576

IUPACN-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC=C(CCCCCCCCCC)CCCCCCCCCCC)CC(C)CC(C)CNCCCCN(C)C
InChIInChI=1S/C62H126N2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-52-62(57-59(4)56-60(5)58-63-54-47-48-55-64(6)7)53-46-41-36-35-39-44-51-61(49-42-37-32-22-19-16-13-10-3)50-43-38-33-30-21-18-15-12-9-2/h51,59-60,62-63H,8-50,52-58H2,1-7H3
InChIKeyGDQUSVNKTXQMSA-UHFFFAOYSA-N
MW899.70 g/mol
LogP21.35
Rot. Bonds55

About N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine

N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 123372576) has the molecular formula C62H126N2 and a molecular weight of 899.70 g/mol. Its IUPAC name is N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID123372576
Molecular FormulaC62H126N2
Molecular Weight899.70 g/mol
Exact Mass898.99
IUPAC NameN-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCC=C(CCCCCCCCCC)CCCCCCCCCCC)CC(C)CC(C)CNCCCCN(C)C
InChIInChI=1S/C62H126N2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-52-62(57-59(4)56-60(5)58-63-54-47-48-55-64(6)7)53-46-41-36-35-39-44-51-61(49-42-37-32-22-19-16-13-10-3)50-43-38-33-30-21-18-15-12-9-2/h51,59-60,62-63H,8-50,52-58H2,1-7H3
InChIKeyGDQUSVNKTXQMSA-UHFFFAOYSA-N
XLogP21.35
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds55
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.70
LogP ≤ 521.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine (CID 123372576) is N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine is CCCCCCCCCCCCCCCCCCC(CCCCCCCC=C(CCCCCCCCCC)CCCCCCCCCCC)CC(C)CC(C)CNCCCCN(C)C.
What is the InChIKey of N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is GDQUSVNKTXQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H126N2/c1-8-11-14-17-20-23-24-25-26-27-28-29-31-34-40-45-52-62(57-59(4)56-60(5)58-63-54-47-48-55-64(6)7)53-46-41-36-35-39-44-51-61(49-42-37-32-22-19-16-13-10-3)50-43-38-33-30-21-18-15-12-9-2/h51,59-60,62-63H,8-50,52-58H2,1-7H3.
What are the key properties of N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine?
N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 899.70 g/mol, XLogP of 21.35, 55 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(15-decyl-2,4-dimethyl-6-octadecylhexacos-14-enyl)-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 123372576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).