ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene

C29H37N2+ — CID 170700573

IUPACethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
SMILESCC.CC1=c2cc3c4c(c2Cc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C27H31N2.C2H6/c1-17-22-14-18-6-2-10-28-12-4-8-20(26(18)28)24(22)16-25-21-9-5-13-29-11-3-7-19(27(21)29)15-23(17)25;1-2/h14-15H,2-13,16H2,1H3;1-2H3/q+1;
InChIKeyGYJYKXNGWQGXLV-UHFFFAOYSA-N
MW413.63 g/mol
LogP3.92
Rot. Bonds

About ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene

ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene (PubChem CID 170700573) has the molecular formula C29H37N2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene.

Molecular Properties

Compound Nameethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
PubChem CID170700573
Molecular FormulaC29H37N2+
Molecular Weight413.63 g/mol
Exact Mass413.30
IUPAC Nameethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
SMILESCC.CC1=c2cc3c4c(c2Cc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C27H31N2.C2H6/c1-17-22-14-18-6-2-10-28-12-4-8-20(26(18)28)24(22)16-25-21-9-5-13-29-11-3-7-19(27(21)29)15-23(17)25;1-2/h14-15H,2-13,16H2,1H3;1-2H3/q+1;
InChIKeyGYJYKXNGWQGXLV-UHFFFAOYSA-N
XLogP3.92
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene 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

16-propan-2-yl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 123260412
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoic acid chloride
CID 162309392
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
12-methylidene-5-azatetracyclo[7.6.1.05,16.010,14]hexadeca-1(15),9(16),10(14)-trien-13-one
CID 20707399
2-(6-hydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-4-(6-hydroxy-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-trien-7-ylidene)cyclobutane-1,3-dione
CID 123962774
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
[4-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]phenyl]methanamine
CID 53467595
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonate
CID 12065189
[4-acetyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl] acetate
CID 143912611
3-chlorosulfonyl-4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzenesulfonic acid
CID 12065190

Frequently Asked Questions

What is the IUPAC name of ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene?
The IUPAC name of ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene (CID 170700573) is ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene.
What is the SMILES notation for ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene?
The canonical SMILES for ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene is CC.CC1=c2cc3c4c(c2Cc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene?
The InChIKey is GYJYKXNGWQGXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N2.C2H6/c1-17-22-14-18-6-2-10-28-12-4-8-20(26(18)28)24(22)16-25-21-9-5-13-29-11-3-7-19(27(21)29)15-23(17)25;1-2/h14-15H,2-13,16H2,1H3;1-2H3/q+1;.
What are the key properties of ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene?
ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene has a molecular weight of 413.63 g/mol, XLogP of 3.92, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;16-methyl-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene is sourced from PubChem (CID 170700573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).