N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride

C26H55N4O6- — CID 161372302

IUPACN'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride
SMILESCCCCCCCNC(=O)CCCCC(=O)NC.NCCCCCCN.O=C(O)CCCCC(=O)O.[H-]
InChIInChI=1S/C14H28N2O2.C6H16N2.C6H10O4.H/c1-3-4-5-6-9-12-16-14(18)11-8-7-10-13(17)15-2;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10;/h3-12H2,1-2H3,(H,15,17)(H,16,18);1-8H2;1-4H2,(H,7,8)(H,9,10);/q;;;-1
InChIKeyVQPTUBXPWSBJID-UHFFFAOYSA-N
MW519.75 g/mol
LogP3.67
Rot. Bonds21

About N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride

N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride (PubChem CID 161372302) has the molecular formula C26H55N4O6- and a molecular weight of 519.75 g/mol. Its IUPAC name is N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride.

Molecular Properties

Compound NameN'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride
PubChem CID161372302
Molecular FormulaC26H55N4O6-
Molecular Weight519.75 g/mol
Exact Mass519.41
IUPAC NameN'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride
SMILESCCCCCCCNC(=O)CCCCC(=O)NC.NCCCCCCN.O=C(O)CCCCC(=O)O.[H-]
InChIInChI=1S/C14H28N2O2.C6H16N2.C6H10O4.H/c1-3-4-5-6-9-12-16-14(18)11-8-7-10-13(17)15-2;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10;/h3-12H2,1-2H3,(H,15,17)(H,16,18);1-8H2;1-4H2,(H,7,8)(H,9,10);/q;;;-1
InChIKeyVQPTUBXPWSBJID-UHFFFAOYSA-N
XLogP3.67
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 53.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)tetracosanamide
CID 171117181
N-(6-aminohexyl)dodecanamide
CID 13030555
N-(9-aminononyl)nonanamide
CID 154091260
5-amino-N-dodecylpentanamide;hydrochloride
CID 135363918
6-amino-N-pentylhexanamide;hydrochloride
CID 51041459
6-(5-aminopentanoylamino)hexanoic acid;ethane
CID 144538701
11-(5-aminopentanoylamino)undecanoic acid;ethane
CID 170598390
6-amino-N-[6-(methylamino)-6-oxohexyl]hexanamide;methanamine
CID 169247906
11-(dodecanoylamino)undecanoic acid
CID 4163254
15-(6-aminohexanoylamino)pentadecanoic acid
CID 170598253
6-(hexylamino)-6-oxohexanoic acid
CID 22448385
8-(8-aminooctanoylamino)octanoic acid
CID 16654921

Frequently Asked Questions

What is the IUPAC name of N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride?
The IUPAC name of N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride (CID 161372302) is N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride.
What is the SMILES notation for N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride?
The canonical SMILES for N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride is CCCCCCCNC(=O)CCCCC(=O)NC.NCCCCCCN.O=C(O)CCCCC(=O)O.[H-].
What is the InChIKey of N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride?
The InChIKey is VQPTUBXPWSBJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2.C6H16N2.C6H10O4.H/c1-3-4-5-6-9-12-16-14(18)11-8-7-10-13(17)15-2;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10;/h3-12H2,1-2H3,(H,15,17)(H,16,18);1-8H2;1-4H2,(H,7,8)(H,9,10);/q;;;-1.
What are the key properties of N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride?
N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride has a molecular weight of 519.75 g/mol, XLogP of 3.67, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-heptyl-N-methylhexanediamide;hexane-1,6-diamine;hexanedioic acid;hydride is sourced from PubChem (CID 161372302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).