13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one

C19H35N7O3 — CID 10256764

IUPAC13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one
SMILESCc1nc([N+](=O)[O-])cn1CCCCCC1CNCCNCCC(=O)NCCNC1
InChIInChI=1S/C19H35N7O3/c1-16-24-18(26(28)29)15-25(16)12-4-2-3-5-17-13-21-9-8-20-7-6-19(27)23-11-10-22-14-17/h15,17,20-22H,2-14H2,1H3,(H,23,27)
InChIKeyFXEKJOZZHOBMDS-UHFFFAOYSA-N
MW409.54 g/mol
LogP0.57
Rot. Bonds7

About 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one

13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one (PubChem CID 10256764) has the molecular formula C19H35N7O3 and a molecular weight of 409.54 g/mol. Its IUPAC name is 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one.

Molecular Properties

Compound Name13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one
PubChem CID10256764
Molecular FormulaC19H35N7O3
Molecular Weight409.54 g/mol
Exact Mass409.28
IUPAC Name13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one
SMILESCc1nc([N+](=O)[O-])cn1CCCCCC1CNCCNCCC(=O)NCCNC1
InChIInChI=1S/C19H35N7O3/c1-16-24-18(26(28)29)15-25(16)12-4-2-3-5-17-13-21-9-8-20-7-6-19(27)23-11-10-22-14-17/h15,17,20-22H,2-14H2,1H3,(H,23,27)
InChIKeyFXEKJOZZHOBMDS-UHFFFAOYSA-N
XLogP0.57
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one?
The IUPAC name of 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one (CID 10256764) is 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one.
What is the SMILES notation for 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one?
The canonical SMILES for 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one is Cc1nc([N+](=O)[O-])cn1CCCCCC1CNCCNCCC(=O)NCCNC1.
What is the InChIKey of 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one?
The InChIKey is FXEKJOZZHOBMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N7O3/c1-16-24-18(26(28)29)15-25(16)12-4-2-3-5-17-13-21-9-8-20-7-6-19(27)23-11-10-22-14-17/h15,17,20-22H,2-14H2,1H3,(H,23,27).
What are the key properties of 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one?
13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one has a molecular weight of 409.54 g/mol, XLogP of 0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[5-(2-methyl-4-nitroimidazol-1-yl)pentyl]-1,4,8,11-tetrazacyclotetradecan-5-one is sourced from PubChem (CID 10256764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).