piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride

C35H38ClN3OSSe — CID 122182492

IUPACpiperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride
SMILESO=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1.[Cl-]
InChIInChI=1S/C35H38N3OSSe.ClH/c39-35(38-14-2-1-3-15-38)29-13-12-28(40-29)30-26-20-22-8-4-16-36-18-6-10-24(31(22)36)33(26)41-34-25-11-7-19-37-17-5-9-23(32(25)37)21-27(30)34;/h12-13,20-21H,1-11,14-19H2;1H/q+1;/p-1
InChIKeyZQIDPVPYIDBELU-UHFFFAOYSA-M
MW663.19 g/mol
LogP-0.32
Rot. Bonds2

About piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride

piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride (PubChem CID 122182492) has the molecular formula C35H38ClN3OSSe and a molecular weight of 663.19 g/mol. Its IUPAC name is piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride.

Molecular Properties

Compound Namepiperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride
PubChem CID122182492
Molecular FormulaC35H38ClN3OSSe
Molecular Weight663.19 g/mol
Exact Mass663.16
IUPAC Namepiperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride
SMILESO=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1.[Cl-]
InChIInChI=1S/C35H38N3OSSe.ClH/c39-35(38-14-2-1-3-15-38)29-13-12-28(40-29)30-26-20-22-8-4-16-36-18-6-10-24(31(22)36)33(26)41-34-25-11-7-19-37-17-5-9-23(32(25)37)21-27(30)34;/h12-13,20-21H,1-11,14-19H2;1H/q+1;/p-1
InChIKeyZQIDPVPYIDBELU-UHFFFAOYSA-M
XLogP-0.32
TPSA26.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.19
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanethione chloride
CID 122182494
piperidin-1-yl-[5-(7,10,10-trimethyl-3-selena-7-aza-21-azoniahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1,4,6(11),12,14,16,21(25)-heptaen-14-yl)thiophen-2-yl]methanone
CID 127043119
16-phenyl-3-selena-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-heptaene
CID 122209015
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)benzoic acid chloride
CID 162309392
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
3-chlorosulfonyl-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)benzenesulfonic acid
CID 12065190
ethane;16-methyl-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-heptaene
CID 170700573
2-(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)benzoate;perchloric acid
CID 170845438
2-(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)-4-propan-2-ylbenzoic acid
CID 153385246
3-chlorosulfonyl-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)benzenesulfonate
CID 12065189
[4-acetyl-2-(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] acetate
CID 143912611
methyl 4-methyl-2-(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)benzoate
CID 129129728

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride?
The IUPAC name of piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride (CID 122182492) is piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride.
What is the SMILES notation for piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride?
The canonical SMILES for piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride is O=C(c1ccc(C2=c3cc4c5c(c3[Se]c3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)s1)N1CCCCC1.[Cl-].
What is the InChIKey of piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride?
The InChIKey is ZQIDPVPYIDBELU-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H38N3OSSe.ClH/c39-35(38-14-2-1-3-15-38)29-13-12-28(40-29)30-26-20-22-8-4-16-36-18-6-10-24(31(22)36)33(26)41-34-25-11-7-19-37-17-5-9-23(32(25)37)21-27(30)34;/h12-13,20-21H,1-11,14-19H2;1H/q+1;/p-1.
What are the key properties of piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride?
piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride has a molecular weight of 663.19 g/mol, XLogP of -0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[5-(3-selena-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)thiophen-2-yl]methanone chloride is sourced from PubChem (CID 122182492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).