(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate

C13H26N2O9 — CID 138690335

IUPAC(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate
SMILESNCCCNC(=O)OC1CC(O)C(O)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C13H26N2O9/c14-2-1-3-15-13(23)24-6-4-5(16)7(17)9(19)11(21)12(22)10(20)8(6)18/h5-12,16-22H,1-4,14H2,(H,15,23)
InChIKeyABJACOYQAOMMFC-UHFFFAOYSA-N
MW354.36 g/mol
LogP-4.64
Rot. Bonds4

About (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate

(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate (PubChem CID 138690335) has the molecular formula C13H26N2O9 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate.

Molecular Properties

Compound Name(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate
PubChem CID138690335
Molecular FormulaC13H26N2O9
Molecular Weight354.36 g/mol
Exact Mass354.16
IUPAC Name(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate
SMILESNCCCNC(=O)OC1CC(O)C(O)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C13H26N2O9/c14-2-1-3-15-13(23)24-6-4-5(16)7(17)9(19)11(21)12(22)10(20)8(6)18/h5-12,16-22H,1-4,14H2,(H,15,23)
InChIKeyABJACOYQAOMMFC-UHFFFAOYSA-N
XLogP-4.64
TPSA205.96 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 5-4.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate?
The IUPAC name of (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate (CID 138690335) is (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate.
What is the SMILES notation for (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate?
The canonical SMILES for (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate is NCCCNC(=O)OC1CC(O)C(O)C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate?
The InChIKey is ABJACOYQAOMMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O9/c14-2-1-3-15-13(23)24-6-4-5(16)7(17)9(19)11(21)12(22)10(20)8(6)18/h5-12,16-22H,1-4,14H2,(H,15,23).
What are the key properties of (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate?
(2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate has a molecular weight of 354.36 g/mol, XLogP of -4.64, 4 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6,7,8-heptahydroxycyclononyl) N-(3-aminopropyl)carbamate is sourced from PubChem (CID 138690335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).