N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide

C8H17N2O4+ — CID 78225912

IUPACN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide
SMILESCC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/p+1/t5-,6-,7+,8+/m0/s1
InChIKeyRGHXJBVAPJFIEQ-RULNZFCNSA-O
MW205.23 g/mol
LogP-3.85
Rot. Bonds1

About N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide

N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide (PubChem CID 78225912) has the molecular formula C8H17N2O4+ and a molecular weight of 205.23 g/mol. Its IUPAC name is N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide
PubChem CID78225912
Molecular FormulaC8H17N2O4+
Molecular Weight205.23 g/mol
Exact Mass205.12
IUPAC NameN-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide
SMILESCC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/p+1/t5-,6-,7+,8+/m0/s1
InChIKeyRGHXJBVAPJFIEQ-RULNZFCNSA-O
XLogP-3.85
TPSA106.40 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-3.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide?
The IUPAC name of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide (CID 78225912) is N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide is CC(=O)N[C@H]1C[NH2+]C[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide?
The InChIKey is RGHXJBVAPJFIEQ-RULNZFCNSA-O. The full InChI is InChI=1S/C8H16N2O4/c1-4(11)10-5-2-9-3-6(12)8(14)7(5)13/h5-9,12-14H,2-3H2,1H3,(H,10,11)/p+1/t5-,6-,7+,8+/m0/s1.
What are the key properties of N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide?
N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide has a molecular weight of 205.23 g/mol, XLogP of -3.85, 1 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R,5R,6S)-4,5,6-trihydroxyazepan-1-ium-3-yl]acetamide is sourced from PubChem (CID 78225912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).