CID 163411995

C14H28IN2O4- — CID 163411995

IUPAC—
SMILESCCC(C)(CCOC(C)(C)OC(N)=O)OCCCN1C[I-]1
InChIInChI=1S/C14H28IN2O4/c1-5-14(4,20-9-6-8-17-11-15-17)7-10-19-13(2,3)21-12(16)18/h5-11H2,1-4H3,(H2,16,18)/q-1
InChIKeyOEWZGPQPWLZMFG-UHFFFAOYSA-N
MW415.29 g/mol
LogP-0.92
Rot. Bonds11

About CID 163411995

CID 163411995 (PubChem CID 163411995) has the molecular formula C14H28IN2O4- and a molecular weight of 415.29 g/mol.

Molecular Properties

Compound NameCID 163411995
PubChem CID163411995
Molecular FormulaC14H28IN2O4-
Molecular Weight415.29 g/mol
Exact Mass415.11
IUPAC Name—
SMILESCCC(C)(CCOC(C)(C)OC(N)=O)OCCCN1C[I-]1
InChIInChI=1S/C14H28IN2O4/c1-5-14(4,20-9-6-8-17-11-15-17)7-10-19-13(2,3)21-12(16)18/h5-11H2,1-4H3,(H2,16,18)/q-1
InChIKeyOEWZGPQPWLZMFG-UHFFFAOYSA-N
XLogP-0.92
TPSA73.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.29
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-pentoxypropan-2-yl carbamate
CID 174974259
2-pentoxypropan-2-yl carbamate;prop-1-ene
CID 174974258
4-[3-(3-aminopropoxy)-3-methylpentoxy]-4-methylhexan-1-amine
CID 143332737
2-(3-carbamoyloxy-3-methylpentoxy)butan-2-yloxy-hydroxy-oxophosphanium
CID 122691983
(3-ethoxy-3-methylpentyl) hydrogen carbonate
CID 161219559
3-(3-ethoxy-3-methylpentoxy)-3-methylpentan-1-ol
CID 155151234
4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-amine
CID 142600828
2-(3-carbamoyloxy-3-methylbutoxy)propan-2-yloxy-hydroxy-oxophosphanium
CID 90261772
2-[3-(2,2-dimethylpropoxy)-3-methylpentoxy]butan-2-amine
CID 123534203
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylhexan-1-amine
CID 90861062
4-methyl-4-(3-methyl-3-octadec-9-enoxypentoxy)-1-(4-methylpiperazin-1-yl)hexan-3-one
CID 123492496
4-(2-amino-2-methylpropoxy)-4-methylhexanoic acid
CID 88969016

Frequently Asked Questions

What is the IUPAC name of CID 163411995?
The IUPAC name of CID 163411995 (CID 163411995) is not available.
What is the SMILES notation for CID 163411995?
The canonical SMILES for CID 163411995 is CCC(C)(CCOC(C)(C)OC(N)=O)OCCCN1C[I-]1.
What is the InChIKey of CID 163411995?
The InChIKey is OEWZGPQPWLZMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28IN2O4/c1-5-14(4,20-9-6-8-17-11-15-17)7-10-19-13(2,3)21-12(16)18/h5-11H2,1-4H3,(H2,16,18)/q-1.
What are the key properties of CID 163411995?
CID 163411995 has a molecular weight of 415.29 g/mol, XLogP of -0.92, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163411995 is sourced from PubChem (CID 163411995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).