N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)

C36H31CuNO2P+2 — CID 134946185

About N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)

N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+) (PubChem CID 134946185) has the molecular formula C36H31CuNO2P+2 and a molecular weight of 604.17 g/mol. Its IUPAC name is N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+).

Molecular Properties

• Compound Name: N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)
• PubChem CID: 134946185
• Molecular Formula: C36H31CuNO2P+2
• Molecular Weight: 604.17 g/mol
• Exact Mass: 603.14
• IUPAC Name: N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)
• SMILES: C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)[PH+]1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.[Cu+]
• InChI: InChI=1S/C36H30NO2P.Cu/c1-25(27-13-5-3-6-14-27)37(26(2)28-15-7-4-8-16-28)40-38-33-23-21-29-17-9-11-19-31(29)35(33)36-32-20-12-10-18-30(32)22-24-34(36)39-40;/h3-26H,1-2H3;/q;+1/p+1/t25-,26-;/m0./s1
• InChIKey: GWPJCVGGRMWYSF-CCQIZPNASA-O
• XLogP: 10.21
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.17
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)?

The IUPAC name of N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+) (CID 134946185) is N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+).

What is the SMILES notation for N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)?

The canonical SMILES for N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+) is C[C@@H](c1ccccc1)N([C@@H](C)c1ccccc1)[PH+]1Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1.[Cu+].

What is the InChIKey of N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)?

The InChIKey is GWPJCVGGRMWYSF-CCQIZPNASA-O. The full InChI is InChI=1S/C36H30NO2P.Cu/c1-25(27-13-5-3-6-14-27)37(26(2)28-15-7-4-8-16-28)40-38-33-23-21-29-17-9-11-19-31(29)35(33)36-32-20-12-10-18-30(32)22-24-34(36)39-40;/h3-26H,1-2H3;/q;+1/p+1/t25-,26-;/m0./s1.

What are the key properties of N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+)?

N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+) has a molecular weight of 604.17 g/mol, XLogP of 10.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis[(1S)-1-phenylethyl]-12,14-dioxa-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine;copper(1+) is sourced from PubChem (CID 134946185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).