N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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

C40H46NO2P — CID 101409403

About N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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

N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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 (PubChem CID 101409403) has the molecular formula C40H46NO2P and a molecular weight of 603.79 g/mol. Its IUPAC name is N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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.

Molecular Properties

• Compound Name: N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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
• PubChem CID: 101409403
• Molecular Formula: C40H46NO2P
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.33
• IUPAC Name: N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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
• SMILES: CCCCCCCCCCCCN([C@H](C)c1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1
• InChI: InChI=1S/C40H46NO2P/c1-3-4-5-6-7-8-9-10-11-19-30-41(31(2)32-20-13-12-14-21-32)44-42-37-28-26-33-22-15-17-24-35(33)39(37)40-36-25-18-16-23-34(36)27-29-38(40)43-44/h12-18,20-29,31H,3-11,19,30H2,1-2H3/t31-/m1/s1
• InChIKey: YFKNHJVAOFLBLT-WJOKGBTCSA-N
• XLogP: 13.22
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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?

The IUPAC name of N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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 (CID 101409403) is N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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.

What is the SMILES notation for N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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?

The canonical SMILES for N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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 is CCCCCCCCCCCCN([C@H](C)c1ccccc1)p1oc2ccc3ccccc3c2c2c(ccc3ccccc32)o1.

What is the InChIKey of N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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?

The InChIKey is YFKNHJVAOFLBLT-WJOKGBTCSA-N. The full InChI is InChI=1S/C40H46NO2P/c1-3-4-5-6-7-8-9-10-11-19-30-41(31(2)32-20-13-12-14-21-32)44-42-37-28-26-33-22-15-17-24-35(33)39(37)40-36-25-18-16-23-34(36)27-29-38(40)43-44/h12-18,20-29,31H,3-11,19,30H2,1-2H3/t31-/m1/s1.

What are the key properties of N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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?

N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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 has a molecular weight of 603.79 g/mol, XLogP of 13.22, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-dodecyl-N-[(1R)-1-phenylethyl]-12,14-dioxa-13-phosphapentacyclo[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 is sourced from PubChem (CID 101409403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).