6,12-diaminoheptadecanedioic acid

C17H34N2O4 — CID 23455605

IUPAC6,12-diaminoheptadecanedioic acid
SMILESNC(CCCCCC(N)CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C17H34N2O4/c18-14(10-4-6-12-16(20)21)8-2-1-3-9-15(19)11-5-7-13-17(22)23/h14-15H,1-13,18-19H2,(H,20,21)(H,22,23)
InChIKeyBIWMIRQDVYAFFA-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.88
Rot. Bonds16

About 6,12-diaminoheptadecanedioic acid

6,12-diaminoheptadecanedioic acid (PubChem CID 23455605) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is 6,12-diaminoheptadecanedioic acid.

Molecular Properties

Compound Name6,12-diaminoheptadecanedioic acid
PubChem CID23455605
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Name6,12-diaminoheptadecanedioic acid
SMILESNC(CCCCCC(N)CCCCC(=O)O)CCCCC(=O)O
InChIInChI=1S/C17H34N2O4/c18-14(10-4-6-12-16(20)21)8-2-1-3-9-15(19)11-5-7-13-17(22)23/h14-15H,1-13,18-19H2,(H,20,21)(H,22,23)
InChIKeyBIWMIRQDVYAFFA-UHFFFAOYSA-N
XLogP2.88
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.88
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

5-aminododecanedioic acid
CID 3835680
7-aminoundecanoic acid
CID 87457372
9-aminopentadecanoic acid
CID 87304604
11-aminotetradecanoic acid
CID 87305919
3-aminodocosanedioic acid
CID 57269564
14-aminopentadecanoic acid
CID 87306551
10-aminoundecanoic acid
CID 3771397
4,9-diaminononanoic acid
CID 88791042
(6S)-6-aminoheptanoic acid
CID 54134193
4-aminoicosanoic acid
CID 57269724
4-aminooctadecanoic acid
CID 154390224
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248

Frequently Asked Questions

What is the IUPAC name of 6,12-diaminoheptadecanedioic acid?
The IUPAC name of 6,12-diaminoheptadecanedioic acid (CID 23455605) is 6,12-diaminoheptadecanedioic acid.
What is the SMILES notation for 6,12-diaminoheptadecanedioic acid?
The canonical SMILES for 6,12-diaminoheptadecanedioic acid is NC(CCCCCC(N)CCCCC(=O)O)CCCCC(=O)O.
What is the InChIKey of 6,12-diaminoheptadecanedioic acid?
The InChIKey is BIWMIRQDVYAFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c18-14(10-4-6-12-16(20)21)8-2-1-3-9-15(19)11-5-7-13-17(22)23/h14-15H,1-13,18-19H2,(H,20,21)(H,22,23).
What are the key properties of 6,12-diaminoheptadecanedioic acid?
6,12-diaminoheptadecanedioic acid has a molecular weight of 330.47 g/mol, XLogP of 2.88, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-diaminoheptadecanedioic acid is sourced from PubChem (CID 23455605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).