[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

C38H38N3O+ — CID 53467595

IUPAC[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
SMILESNCc1ccc(-c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)cc2)cc1
InChIInChI=1S/C38H38N3O/c39-23-24-9-11-25(12-10-24)26-13-15-27(16-14-26)34-32-21-28-5-1-17-40-19-3-7-30(35(28)40)37(32)42-38-31-8-4-20-41-18-2-6-29(36(31)41)22-33(34)38/h9-16,21-22H,1-8,17-20,23,39H2/q+1
InChIKeyMPUDNGMWTOZEGT-UHFFFAOYSA-N
MW552.74 g/mol
LogP5.25
Rot. Bonds3

About [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

[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 (PubChem CID 53467595) has the molecular formula C38H38N3O+ and a molecular weight of 552.74 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID53467595
Molecular FormulaC38H38N3O+
Molecular Weight552.74 g/mol
Exact Mass552.30
IUPAC Name[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
SMILESNCc1ccc(-c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)cc2)cc1
InChIInChI=1S/C38H38N3O/c39-23-24-9-11-25(12-10-24)26-13-15-27(16-14-26)34-32-21-28-5-1-17-40-19-3-7-30(35(28)40)37(32)42-38-31-8-4-20-41-18-2-6-29(36(31)41)22-33(34)38/h9-16,21-22H,1-8,17-20,23,39H2/q+1
InChIKeyMPUDNGMWTOZEGT-UHFFFAOYSA-N
XLogP5.25
TPSA41.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.74
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NCc1ccc(-c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)cc2)cc1.
What is the InChIKey of [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?
The InChIKey is MPUDNGMWTOZEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N3O/c39-23-24-9-11-25(12-10-24)26-13-15-27(16-14-26)34-32-21-28-5-1-17-40-19-3-7-30(35(28)40)37(32)42-38-31-8-4-20-41-18-2-6-29(36(31)41)22-33(34)38/h9-16,21-22H,1-8,17-20,23,39H2/q+1.
What are the key properties of [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?
[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 has a molecular weight of 552.74 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 53467595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).