2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid

C18H34N4O7 — CID 135391836

IUPAC2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid
SMILESNCCCCC(N)(C(=O)O)C(=O)CCC(CO)C(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C18H34N4O7/c19-9-3-1-7-17(21,15(26)27)13(24)6-5-12(11-23)14(25)18(22,16(28)29)8-2-4-10-20/h12,23H,1-11,19-22H2,(H,26,27)(H,28,29)
InChIKeyKHNBKVSTGIBBJY-UHFFFAOYSA-N
MW418.49 g/mol
LogP-1.66
Rot. Bonds17

About 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid

2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid (PubChem CID 135391836) has the molecular formula C18H34N4O7 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid.

Molecular Properties

Compound Name2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid
PubChem CID135391836
Molecular FormulaC18H34N4O7
Molecular Weight418.49 g/mol
Exact Mass418.24
IUPAC Name2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid
SMILESNCCCCC(N)(C(=O)O)C(=O)CCC(CO)C(=O)C(N)(CCCCN)C(=O)O
InChIInChI=1S/C18H34N4O7/c19-9-3-1-7-17(21,15(26)27)13(24)6-5-12(11-23)14(25)18(22,16(28)29)8-2-4-10-20/h12,23H,1-11,19-22H2,(H,26,27)(H,28,29)
InChIKeyKHNBKVSTGIBBJY-UHFFFAOYSA-N
XLogP-1.66
TPSA233.05 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 5-1.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid?
The IUPAC name of 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid (CID 135391836) is 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid.
What is the SMILES notation for 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid?
The canonical SMILES for 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid is NCCCCC(N)(C(=O)O)C(=O)CCC(CO)C(=O)C(N)(CCCCN)C(=O)O.
What is the InChIKey of 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid?
The InChIKey is KHNBKVSTGIBBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O7/c19-9-3-1-7-17(21,15(26)27)13(24)6-5-12(11-23)14(25)18(22,16(28)29)8-2-4-10-20/h12,23H,1-11,19-22H2,(H,26,27)(H,28,29).
What are the key properties of 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid?
2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid has a molecular weight of 418.49 g/mol, XLogP of -1.66, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diamino-2,8-bis(4-aminobutyl)-4-(hydroxymethyl)-3,7-dioxononanedioic acid is sourced from PubChem (CID 135391836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).