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

C28H33N2O+ — CID 123260412

IUPAC16-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
SMILESCC(C)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C28H33N2O/c1-17(2)24-22-15-18-7-3-11-29-13-5-9-20(25(18)29)27(22)31-28-21-10-6-14-30-12-4-8-19(26(21)30)16-23(24)28/h15-17H,3-14H2,1-2H3/q+1
InChIKeyNJWTWHMAACRJLA-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.73
Rot. Bonds1

About 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

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 (PubChem CID 123260412) has the molecular formula C28H33N2O+ and a molecular weight of 413.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID123260412
Molecular FormulaC28H33N2O+
Molecular Weight413.59 g/mol
Exact Mass413.26
IUPAC Name16-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
SMILESCC(C)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3
InChIInChI=1S/C28H33N2O/c1-17(2)24-22-15-18-7-3-11-29-13-5-9-20(25(18)29)27(22)31-28-21-10-6-14-30-12-4-8-19(26(21)30)16-23(24)28/h15-17H,3-14H2,1-2H3/q+1
InChIKeyNJWTWHMAACRJLA-UHFFFAOYSA-N
XLogP3.73
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3.
What is the InChIKey of 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?
The InChIKey is NJWTWHMAACRJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2O/c1-17(2)24-22-15-18-7-3-11-29-13-5-9-20(25(18)29)27(22)31-28-21-10-6-14-30-12-4-8-19(26(21)30)16-23(24)28/h15-17H,3-14H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 413.59 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123260412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).