21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene

About 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene

21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene (PubChem CID 160560771) has the molecular formula C35H17N3OS+2 and a molecular weight of 527.61 g/mol. Its IUPAC name is 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene.

Molecular Properties

Compound Name	21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene
PubChem CID	160560771
Molecular Formula	C35H17N3OS+2
Molecular Weight	527.61 g/mol
Exact Mass	527.11
IUPAC Name	21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene
SMILES	c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccsc5n5c6ccccc6[n+]1c5c24)O3
InChI	InChI=1S/C35H17N3OS/c1-2-7-19-18(6-1)20-11-13-26-30-28(20)32-22(19)8-5-16-36(32)35(30)31-27(39-26)14-12-21-23-15-17-40-34(23)37-24-9-3-4-10-25(24)38(35)33(37)29(21)31/h1-17H/q+2
InChIKey	FMROMNQGXTXOQW-UHFFFAOYSA-N
XLogP	7.53
TPSA	21.40 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

The IUPAC name of 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene (CID 160560771) is 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene.

What is the SMILES notation for 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

The canonical SMILES for 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene is c1ccc2c(c1)c1ccc3c4c1c1c2ccc[n+]1C41c2c(ccc4c5ccsc5n5c6ccccc6[n+]1c5c24)O3.

What is the InChIKey of 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

The InChIKey is FMROMNQGXTXOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H17N3OS/c1-2-7-19-18(6-1)20-11-13-26-30-28(20)32-22(19)8-5-16-36(32)35(30)31-27(39-26)14-12-21-23-15-17-40-34(23)37-24-9-3-4-10-25(24)38(35)33(37)29(21)31/h1-17H/q+2.

What are the key properties of 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene?

21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene has a molecular weight of 527.61 g/mol, XLogP of 7.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-oxa-29-thia-31-aza-6,38-diazoniadodecacyclo[20.18.0.02,6.02,38.03,20.04,17.05,10.011,16.025,40.026,30.031,39.032,37]tetraconta-1(22),3(20),4(17),5(10),6,8,11,13,15,18,23,25(40),26(30),27,32,34,36,38-octadecaene is sourced from PubChem (CID 160560771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).