N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid

C40H82N2O4 — CID 175330066

IUPACN-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O.CCCCCCN(CCCCC)CCCCCC
InChIInChI=1S/C23H45NO4.C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26;1-4-7-10-13-16-18(15-12-9-6-3)17-14-11-8-5-2/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28);4-17H2,1-3H3
InChIKeyCEQYUTIXTRAACS-UHFFFAOYSA-N
MW655.11 g/mol
LogP11.79
Rot. Bonds36

About N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid

N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid (PubChem CID 175330066) has the molecular formula C40H82N2O4 and a molecular weight of 655.11 g/mol. Its IUPAC name is N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid.

Molecular Properties

Compound NameN-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
PubChem CID175330066
Molecular FormulaC40H82N2O4
Molecular Weight655.11 g/mol
Exact Mass654.63
IUPAC NameN-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid
SMILESCCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O.CCCCCCN(CCCCC)CCCCCC
InChIInChI=1S/C23H45NO4.C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26;1-4-7-10-13-16-18(15-12-9-6-3)17-14-11-8-5-2/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28);4-17H2,1-3H3
InChIKeyCEQYUTIXTRAACS-UHFFFAOYSA-N
XLogP11.79
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.11
LogP ≤ 511.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(hexylamino)pentanedioic acid
CID 54122466
2-(octadecylamino)pentanedioic acid
CID 18765951
sodium;(2S)-2-(hexadecylamino)pentanedioic acid;hydride
CID 174767967
potassium;hydride;(2R)-2-(tetradecylamino)pentanedioic acid
CID 174683925
5-(diheptylamino)-4-(octadecylamino)-5-oxopentanoic acid
CID 174970280
(4S)-5-(dioctylamino)-4-(octylamino)-5-oxopentanoic acid
CID 139816413
(2S)-2-[[(Z)-icos-11-enyl]amino]pentanedioic acid
CID 151267787
(2S)-2-(6-carboxyhexylamino)decanoic acid
CID 124673847
2-(dodecylamino)hexanoic acid
CID 139637216
(2S)-2-(15-carboxypentadecylamino)pentanedioic acid
CID 90970159
2-(pentylamino)octanoic acid
CID 129188286
(2S)-5-amino-2-(octadecylamino)-5-oxopentanoic acid
CID 54197228

Frequently Asked Questions

What is the IUPAC name of N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid?
The IUPAC name of N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid (CID 175330066) is N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid.
What is the SMILES notation for N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid?
The canonical SMILES for N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid is CCCCCCCCCCCCCCCCCCNC(CCC(=O)O)C(=O)O.CCCCCCN(CCCCC)CCCCCC.
What is the InChIKey of N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid?
The InChIKey is CEQYUTIXTRAACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4.C17H37N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-21(23(27)28)18-19-22(25)26;1-4-7-10-13-16-18(15-12-9-6-3)17-14-11-8-5-2/h21,24H,2-20H2,1H3,(H,25,26)(H,27,28);4-17H2,1-3H3.
What are the key properties of N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid?
N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid has a molecular weight of 655.11 g/mol, XLogP of 11.79, 36 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-N-pentylhexan-1-amine;2-(octadecylamino)pentanedioic acid is sourced from PubChem (CID 175330066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).