4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid

About 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid

4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid (PubChem CID 153280605) has the molecular formula C42H52N3O3+ and a molecular weight of 646.90 g/mol. Its IUPAC name is 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name	4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
PubChem CID	153280605
Molecular Formula	C42H52N3O3+
Molecular Weight	646.90 g/mol
Exact Mass	646.40
IUPAC Name	4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid
SMILES	CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)O)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2
InChI	InChI=1S/C42H51N3O3/c1-8-45-35-24-34-32(23-31(35)26(2)25-41(45,3)4)37(28-15-9-10-16-29(28)40(48)43(7)19-13-18-36(46)47)33-22-27-14-11-20-44-21-12-17-30(39(27)44)38(33)42(34,5)6/h9-10,15-16,22-24,26H,8,11-14,17-21,25H2,1-7H3/p+1
InChIKey	JKTIBBHMILXFRY-UHFFFAOYSA-O
XLogP	6.01
TPSA	63.86 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.90
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid?

The IUPAC name of 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid (CID 153280605) is 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid.

What is the SMILES notation for 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid?

The canonical SMILES for 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid is CCN1c2cc3c(cc2C(C)CC1(C)C)C(c1ccccc1C(=O)N(C)CCCC(=O)O)=c1cc2c4c(c1C3(C)C)CCC[N+]=4CCC2.

What is the InChIKey of 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid?

The InChIKey is JKTIBBHMILXFRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H51N3O3/c1-8-45-35-24-34-32(23-31(35)26(2)25-41(45,3)4)37(28-15-9-10-16-29(28)40(48)43(7)19-13-18-36(46)47)33-22-27-14-11-20-44-21-12-17-30(39(27)44)38(33)42(34,5)6/h9-10,15-16,22-24,26H,8,11-14,17-21,25H2,1-7H3/p+1.

What are the key properties of 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid?

4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid has a molecular weight of 646.90 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(7-ethyl-3,3,8,8,10-pentamethyl-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4(13),5,11,14,16,21(25)-heptaen-14-yl)benzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 153280605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).