ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine

C79H173N9O — CID 159270502

IUPACethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine
SMILESC=C1CCC=CCN1C.C=C1CCCCCN1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CC=CCCC1.CN1CCC=CCC1.CN1CCCC1.CN1CCCC1=O.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/C8H15N.C8H13N.3C7H15N.2C7H13N.C5H9NO.C5H11N.9C2H6/c2*1-8-6-4-3-5-7-9(8)2;5*1-8-6-4-2-3-5-7-8;1-6-4-2-3-5(6)7;1-6-4-2-3-5-6;9*1-2/h1,3-7H2,2H3;3,5H,1,4,6-7H2,2H3;3*2-7H2,1H3;2,4H,3,5-7H2,1H3;2-3H,4-7H2,1H3;2-4H2,1H3;2-5H2,1H3;9*1-2H3
InChIKeyKXQQCJNBRRKTLY-UHFFFAOYSA-N
MW1265.31 g/mol
LogP20.99
Rot. Bonds

About ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine

ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine (PubChem CID 159270502) has the molecular formula C79H173N9O and a molecular weight of 1265.31 g/mol. Its IUPAC name is ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Nameethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine
PubChem CID159270502
Molecular FormulaC79H173N9O
Molecular Weight1265.31 g/mol
Exact Mass1264.38
IUPAC Nameethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine
SMILESC=C1CCC=CCN1C.C=C1CCCCCN1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CC=CCCC1.CN1CCC=CCC1.CN1CCCC1.CN1CCCC1=O.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1
InChIInChI=1S/C8H15N.C8H13N.3C7H15N.2C7H13N.C5H9NO.C5H11N.9C2H6/c2*1-8-6-4-3-5-7-9(8)2;5*1-8-6-4-2-3-5-7-8;1-6-4-2-3-5(6)7;1-6-4-2-3-5-6;9*1-2/h1,3-7H2,2H3;3,5H,1,4,6-7H2,2H3;3*2-7H2,1H3;2,4H,3,5-7H2,1H3;2-3H,4-7H2,1H3;2-4H2,1H3;2-5H2,1H3;9*1-2H3
InChIKeyKXQQCJNBRRKTLY-UHFFFAOYSA-N
XLogP20.99
TPSA46.23 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.31
LogP ≤ 520.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;bis(1-methylpiperidine);1-methylpiperidin-2-one;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 160509410
ethane;bis(1-methylazepane);1-methyl-2-methylideneazepane
CID 161186269
1-methylpiperidine;1-methylpyrrolidin-2-one
CID 18416662
ethane;methane;1-methylpyrrolidine;1-methylpyrrolidin-2-one
CID 161083681
CID 174856842
CID 174856842
(8Z)-1-methyl-1-azacyclododec-8-ene
CID 155110698
7-methyl-1,7-diazacyclotridecan-8-one
CID 70065452
ethane;1-methylpiperidine-2,6-dione;1-methylpiperidin-2-one
CID 142822980
argon;carbanide;1-methylpiperidin-2-one;yttrium
CID 162062562
methanethiol;1-methylpyrrolidin-2-one
CID 174894965
(8Z)-1-methyl-1-azacyclotridec-8-ene
CID 89358050
1,4-dimethylazepane;1,5-dimethylazocane;1,4-dimethyl-1,4-diazepane;1,4-dimethyl-1,4-diazocane;1,5-dimethyl-1,5-diazocane;1,4-dimethylpiperazine;1,4-dimethyl-2,3,6,7-tetrahydroazepine;1,5-dimethyl-2,3,4,7-tetrahydroazepine;(5Z)-1,5-dimethyl-3,4,7,8-tetrahydro-2H-azocine;(5Z)-1,6-dimethyl-3,4,7,8-tetrahydro-2H-azocine;(6Z)-1,6-dimethyl-3,4,5,8-tetrahydro-2H-azocine;ethane;1-methyl-3,6-dihydro-2H-pyridine;1-methylpiperidine
CID 160542432

Frequently Asked Questions

What is the IUPAC name of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine?
The IUPAC name of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine (CID 159270502) is ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine is C=C1CCC=CCN1C.C=C1CCCCCN1C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CN1CC=CCCC1.CN1CCC=CCC1.CN1CCCC1.CN1CCCC1=O.CN1CCCCCC1.CN1CCCCCC1.CN1CCCCCC1.
What is the InChIKey of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine?
The InChIKey is KXQQCJNBRRKTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N.C8H13N.3C7H15N.2C7H13N.C5H9NO.C5H11N.9C2H6/c2*1-8-6-4-3-5-7-9(8)2;5*1-8-6-4-2-3-5-7-8;1-6-4-2-3-5(6)7;1-6-4-2-3-5-6;9*1-2/h1,3-7H2,2H3;3,5H,1,4,6-7H2,2H3;3*2-7H2,1H3;2,4H,3,5-7H2,1H3;2-3H,4-7H2,1H3;2-4H2,1H3;2-5H2,1H3;9*1-2H3.
What are the key properties of ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine?
ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine has a molecular weight of 1265.31 g/mol, XLogP of 20.99, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;tris(1-methylazepane);1-methyl-2-methylideneazepane;1-methyl-7-methylidene-5,6-dihydro-2H-azepine;1-methylpyrrolidine;1-methylpyrrolidin-2-one;1-methyl-2,3,4,7-tetrahydroazepine;1-methyl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 159270502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).