13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide

C30H34BrP — CID 67653243

IUPAC13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
SMILESCC[C@@H](C)[P+]1([C@@H](C)CC)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.[Br-]
InChIInChI=1S/C30H34P.BrH/c1-5-21(3)31(22(4)6-2)19-25-17-15-23-11-7-9-13-27(23)29(25)30-26(20-31)18-16-24-12-8-10-14-28(24)30;/h7-18,21-22H,5-6,19-20H2,1-4H3;1H/q+1;/p-1/t21-,22+;
InChIKeyPTFFYQRLPNQQMR-WHXBIKBMSA-M
MW505.48 g/mol
LogP6.29
Rot. Bonds4

About 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide

13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide (PubChem CID 67653243) has the molecular formula C30H34BrP and a molecular weight of 505.48 g/mol. Its IUPAC name is 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide.

Molecular Properties

Compound Name13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
PubChem CID67653243
Molecular FormulaC30H34BrP
Molecular Weight505.48 g/mol
Exact Mass504.16
IUPAC Name13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide
SMILESCC[C@@H](C)[P+]1([C@@H](C)CC)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.[Br-]
InChIInChI=1S/C30H34P.BrH/c1-5-21(3)31(22(4)6-2)19-25-17-15-23-11-7-9-13-27(23)29(25)30-26(20-31)18-16-24-12-8-10-14-28(24)30;/h7-18,21-22H,5-6,19-20H2,1-4H3;1H/q+1;/p-1/t21-,22+;
InChIKeyPTFFYQRLPNQQMR-WHXBIKBMSA-M
XLogP6.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?
The IUPAC name of 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide (CID 67653243) is 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide.
What is the SMILES notation for 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?
The canonical SMILES for 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide is CC[C@@H](C)[P+]1([C@@H](C)CC)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.[Br-].
What is the InChIKey of 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?
The InChIKey is PTFFYQRLPNQQMR-WHXBIKBMSA-M. The full InChI is InChI=1S/C30H34P.BrH/c1-5-21(3)31(22(4)6-2)19-25-17-15-23-11-7-9-13-27(23)29(25)30-26(20-31)18-16-24-12-8-10-14-28(24)30;/h7-18,21-22H,5-6,19-20H2,1-4H3;1H/q+1;/p-1/t21-,22+;.
What are the key properties of 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide?
13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide has a molecular weight of 505.48 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(2R)-butan-2-yl]-13-[(2S)-butan-2-yl]-13-phosphoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide is sourced from PubChem (CID 67653243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).