bis(hexan-2-amine);hexanedioic acid

C18H40N2O4 — CID 174667104

IUPACbis(hexan-2-amine);hexanedioic acid
SMILESCCCCC(C)N.CCCCC(C)N.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H15N.C6H10O4/c2*1-3-4-5-6(2)7;7-5(8)3-1-2-4-6(9)10/h2*6H,3-5,7H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeySZMVBNBEBSYKEX-UHFFFAOYSA-N
MW348.53 g/mol
LogP3.76
Rot. Bonds11

About bis(hexan-2-amine);hexanedioic acid

bis(hexan-2-amine);hexanedioic acid (PubChem CID 174667104) has the molecular formula C18H40N2O4 and a molecular weight of 348.53 g/mol. Its IUPAC name is bis(hexan-2-amine);hexanedioic acid.

Molecular Properties

Compound Namebis(hexan-2-amine);hexanedioic acid
PubChem CID174667104
Molecular FormulaC18H40N2O4
Molecular Weight348.53 g/mol
Exact Mass348.30
IUPAC Namebis(hexan-2-amine);hexanedioic acid
SMILESCCCCC(C)N.CCCCC(C)N.O=C(O)CCCCC(=O)O
InChIInChI=1S/2C6H15N.C6H10O4/c2*1-3-4-5-6(2)7;7-5(8)3-1-2-4-6(9)10/h2*6H,3-5,7H2,1-2H3;1-4H2,(H,7,8)(H,9,10)
InChIKeySZMVBNBEBSYKEX-UHFFFAOYSA-N
XLogP3.76
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.76
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

(6S)-6-aminoheptanoic acid
CID 54134193
14-aminopentadecanoic acid
CID 87306551
10-aminoundecanoic acid
CID 3771397
bis(hexan-2-amine);oxalic acid
CID 175216358
7-aminoundecanoic acid
CID 87457372
9-aminopentadecanoic acid
CID 87304604
2-aminoundecan-6-one
CID 116610207
propanoic acid;tetradecan-2-amine
CID 173174901
(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
bis(hexanoic acid);3-methylpentane-1,5-diol
CID 87072933
barium(2+);hexanoic acid;hydride
CID 173175887
hexanoic acid;hydride;rubidium(1+)
CID 173400776

Frequently Asked Questions

What is the IUPAC name of bis(hexan-2-amine);hexanedioic acid?
The IUPAC name of bis(hexan-2-amine);hexanedioic acid (CID 174667104) is bis(hexan-2-amine);hexanedioic acid.
What is the SMILES notation for bis(hexan-2-amine);hexanedioic acid?
The canonical SMILES for bis(hexan-2-amine);hexanedioic acid is CCCCC(C)N.CCCCC(C)N.O=C(O)CCCCC(=O)O.
What is the InChIKey of bis(hexan-2-amine);hexanedioic acid?
The InChIKey is SZMVBNBEBSYKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H15N.C6H10O4/c2*1-3-4-5-6(2)7;7-5(8)3-1-2-4-6(9)10/h2*6H,3-5,7H2,1-2H3;1-4H2,(H,7,8)(H,9,10).
What are the key properties of bis(hexan-2-amine);hexanedioic acid?
bis(hexan-2-amine);hexanedioic acid has a molecular weight of 348.53 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexan-2-amine);hexanedioic acid is sourced from PubChem (CID 174667104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).