N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

C72H140N2O14 — CID 173274989

IUPACN-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESCCCCCCCCCCCC(C)N(Cc1cccc(CN(C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)c1)C(C)CCCCCCCCCCC.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C60H116N2.2C6H12O7/c1-9-13-17-21-25-29-33-37-41-46-55(5)61(56(6)47-42-38-34-30-26-22-18-14-10-2)53-59-50-45-51-60(52-59)54-62(57(7)48-43-39-35-31-27-23-19-15-11-3)58(8)49-44-40-36-32-28-24-20-16-12-4;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h45,50-52,55-58H,9-44,46-49,53-54H2,1-8H3;2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChIKeyXERZMVOSHBCPIL-UUPCJSQJSA-N
MW1257.91 g/mol
LogP13.54
Rot. Bonds58

About N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)

N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (PubChem CID 173274989) has the molecular formula C72H140N2O14 and a molecular weight of 1257.91 g/mol. Its IUPAC name is N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).

Molecular Properties

Compound NameN-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
PubChem CID173274989
Molecular FormulaC72H140N2O14
Molecular Weight1257.91 g/mol
Exact Mass1257.03
IUPAC NameN-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
SMILESCCCCCCCCCCCC(C)N(Cc1cccc(CN(C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)c1)C(C)CCCCCCCCCCC.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C60H116N2.2C6H12O7/c1-9-13-17-21-25-29-33-37-41-46-55(5)61(56(6)47-42-38-34-30-26-22-18-14-10-2)53-59-50-45-51-60(52-59)54-62(57(7)48-43-39-35-31-27-23-19-15-11-3)58(8)49-44-40-36-32-28-24-20-16-12-4;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h45,50-52,55-58H,9-44,46-49,53-54H2,1-8H3;2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1
InChIKeyXERZMVOSHBCPIL-UUPCJSQJSA-N
XLogP13.54
TPSA283.38 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds58
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001257.91
LogP ≤ 513.54
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) with MolForge

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Related Compounds

N-benzyl-N-pentadecan-2-ylpentadecan-2-amine
CID 90045050
N-[[4-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;dihydrochloride
CID 173275062
2-chlorohexanoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174944644
1,2,3,4,5-pentahydroxyoctadecane-6,7-dione
CID 174280560
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
CID 56653266
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(2S,3R,4R,5R)-nonadecane-1,2,3,4,5-pentol
CID 135030850
2,3,4,5,6-pentahydroxyhexanoic acid;bis(propan-2-one)
CID 174325080

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The IUPAC name of N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) (CID 173274989) is N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid).
What is the SMILES notation for N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The canonical SMILES for N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is CCCCCCCCCCCC(C)N(Cc1cccc(CN(C(C)CCCCCCCCCCC)C(C)CCCCCCCCCCC)c1)C(C)CCCCCCCCCCC.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
The InChIKey is XERZMVOSHBCPIL-UUPCJSQJSA-N. The full InChI is InChI=1S/C60H116N2.2C6H12O7/c1-9-13-17-21-25-29-33-37-41-46-55(5)61(56(6)47-42-38-34-30-26-22-18-14-10-2)53-59-50-45-51-60(52-59)54-62(57(7)48-43-39-35-31-27-23-19-15-11-3)58(8)49-44-40-36-32-28-24-20-16-12-4;2*7-1-2(8)3(9)4(10)5(11)6(12)13/h45,50-52,55-58H,9-44,46-49,53-54H2,1-8H3;2*2-5,7-11H,1H2,(H,12,13)/t;2*2-,3-,4+,5-/m.11/s1.
What are the key properties of N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)?
N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) has a molecular weight of 1257.91 g/mol, XLogP of 13.54, 58 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[di(tridecan-2-yl)amino]methyl]phenyl]methyl]-N-tridecan-2-yltridecan-2-amine;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid) is sourced from PubChem (CID 173274989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).