10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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

C30H36NO2PS — CID 166929468

IUPAC10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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
SMILESCCN(C(C)C)p1oc2ccc3ccccc3c2c2c(o1)c(S(C)(CC)CC)cc1ccccc12
InChIInChI=1S/C30H36NO2PS/c1-7-31(21(4)5)34-32-26-19-18-22-14-10-12-16-24(22)28(26)29-25-17-13-11-15-23(25)20-27(30(29)33-34)35(6,8-2)9-3/h10-21H,7-9H2,1-6H3
InChIKeyPMEMIVNPCHFPNG-UHFFFAOYSA-N
MW505.66 g/mol
LogP9.80
Rot. Bonds6

About 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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

10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 166929468) has the molecular formula C30H36NO2PS and a molecular weight of 505.66 g/mol. Its IUPAC name is 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 Name10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 CID166929468
Molecular FormulaC30H36NO2PS
Molecular Weight505.66 g/mol
Exact Mass505.22
IUPAC Name10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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
SMILESCCN(C(C)C)p1oc2ccc3ccccc3c2c2c(o1)c(S(C)(CC)CC)cc1ccccc12
InChIInChI=1S/C30H36NO2PS/c1-7-31(21(4)5)34-32-26-19-18-22-14-10-12-16-24(22)28(26)29-25-17-13-11-15-23(25)20-27(30(29)33-34)35(6,8-2)9-3/h10-21H,7-9H2,1-6H3
InChIKeyPMEMIVNPCHFPNG-UHFFFAOYSA-N
XLogP9.80
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 with MolForge

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Related Compounds

10-[diethyl(methyl)-λ4-sulfanyl]-N-methyl-N-[(1S)-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 166929464
[13-(9H-acridin-10-yl)-16-[diethyl(methyl)-λ4-sulfanyl]-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-10-yl]-diethyl-methyl-λ4-sulfane
CID 166929529
N,N-bis[(1S)-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 11731247
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
N-[(1R)-1-phenylethyl]-N-[(1S)-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;sulfane
CID 160858806
N-[(Z,2S)-hex-4-en-2-yl]-N-[(1S)-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 143241818
10-(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-10-ylmethoxymethyl)-N,N-dimethyl-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-methylmethanamine
CID 143277881
N,N-bis[(1S)-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;copper(1+);trifluoromethanesulfonate
CID 71657966
10,16-dimethyl-N,N-bis[(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 11342076
13-methyl-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-decaene
CID 11457340
10,16-bis[diethyl(methyl)silyl]-N-[(1R)-1-phenylethyl]-N-propan-2-yl-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 163464710
N-benzhydryl-N-phenyl-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 71746507

Frequently Asked Questions

What is the IUPAC name of 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 166929468) is 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 CCN(C(C)C)p1oc2ccc3ccccc3c2c2c(o1)c(S(C)(CC)CC)cc1ccccc12.
What is the InChIKey of 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 PMEMIVNPCHFPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36NO2PS/c1-7-31(21(4)5)34-32-26-19-18-22-14-10-12-16-24(22)28(26)29-25-17-13-11-15-23(25)20-27(30(29)33-34)35(6,8-2)9-3/h10-21H,7-9H2,1-6H3.
What are the key properties of 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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?
10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 505.66 g/mol, XLogP of 9.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[diethyl(methyl)-λ4-sulfanyl]-N-ethyl-N-propan-2-yl-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 166929468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).